Basic information
- CAS
462-88-4- Standard SMILES
NC(=O)NCCC(=O)O- InChIKey
JSJWCHRYRHKBBW-UHFFFAOYSA-N- Molecular formula
- C4H8N2O3
- Average molar mass
- 132.12 g/mol
- Monoisotopic mass
- 132.05349212
Overview
N-carbamoyl-beta-alanine is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.
Names & identifiers
- Preferred name
- N-carbamoyl-beta-alanine
- IUPAC
- 3-(carbamoylamino)propanoic acid
- English name
- 3-Ureidopropionic acid
- Molecular formula
- C4H8N2O3
- Molecular weight
- 132.12
Names & synonyms
3-Ureidopropionic acid462-88-4N-Carbamoyl-beta-alanine3-ureidopropionatebeta-Ureidopropionic acidN-(aminocarbonyl)-beta-alanineC24QL9BQ36beta-Alanine, N-(aminocarbonyl)-NSC-65768CHEBI:18261DTXSID60196771RefChem:829458
Show more names
NSC 65768NSC 190691Carbamoyl-b-Ala-OHCarbamyl-β-alanineCarbamoyl-β-Ala-OHCarbamoyl-β-Ala-OHCarbaMoyl-β-alanineCarbamoyl-b-alanineN-carbamyl-B-alanine
DTXCID001192623-(carbamoylamino)propanoic acidureidopropionic acidCarbamoyl-beta-Ala-OH3-ureidopropanoic acid3-UreidopropanoateUreidopropionate3-[(aminocarbonyl)amino]propanoic acid
Database identifiers
- CAS
462-88-4- PubChem CID
- 111
- DTXSID
DTXSID60196771- ChEMBL
CHEMBL20962- ChEBI
CHEBI:18261- UNII
- C24QL9BQ36
- EC Number
- 820-838-8
- Nikkaji
- J39.569B
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
Solubility20.9 mg/mL
Melting Point170 °C
Physical DescriptionSolid
Collision Cross Section
132.4 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
135.8 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
132.3 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
132.5 Ų [M+Na]+
Physicochemical properties
- Melting point
- 170 · 170-175 °C (dec.)
- Boiling point
- 324.8 · 324.8±34.0 °C(Predicted)
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT.
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 1 · pK1: 4.99(+1) (25°C)
- color
- White
- BRN
- 1705263 · 1705263
- Major Application
- peptide synthesis
- InChI
- 1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
- InChIKey
- JSJWCHRYRHKBBW-UHFFFAOYSA-N
- SMILES
- NC(=O)NCCC(O)=O
- FDA UNII
- 24 QL9BQ36 · C24QL9BQ36
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H315-H302-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite PathwaysBeta Ureidopropionase Deficiency
Applications
UsesA Uracil metabolite, and a vital compound in linking uracil to β-Alanine metabolism.
Upstream & downstream products
Downstream products
Suppliers47 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
成都创科诚生物科技有限公司028-028-0000000 13008177686 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Wuhan Jingkang en Biomedical Technology Co., Ltd+86-0086-13720134139 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
北京迈瑞达科技有限公司010-82387566 18001021521 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
重庆卡兰医药有限公司[email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
上海弘渠生物医药科技有限公司88888888888 · [email protected]
武汉脒祥化学有限公司15871785420 15871785420 · [email protected]
Additional notes
DefinitionChEBI: A beta-alanine derivative that is propionic acid bearing a ureido group at position 3.
Related reactions
1 records
Compound notes
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