4-Carbamoyl-2-acetamidobutanoic acid
Basic information
- CAS
2490-97-3- Standard SMILES
CC(=O)NC(CCC(N)=O)C(=O)O- InChIKey
KSMRODHGGIIXDV-UHFFFAOYSA-N- Molecular formula
- C7H12N2O4
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.07970687
Overview
N(2)-acetylglutamine is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.
Names & identifiers
- Preferred name
- 4-Carbamoyl-2-acetamidobutanoic acid
- IUPAC
- 2-acetamido-5-amino-5-oxopentanoic acid
- English name
- Aceglutamide
- Molecular formula
- C7H12N2O4
- Molecular weight
- 188.18
Names & synonyms
4-carbamoyl-2-acetamidobutanoic acid5817-09-4RefChem:520657825-602-82-acetamido-5-amino-5-oxopentanoic acidAcetylglutamineN(2)-acetylglutamineN(sup2)-Acetyl-L-glutamineAcetyl-D-glutamineGlutamine, N2-acetyl-, L- (8CI)Glutamine, N-acetyl-alpha-N-Acetyl-L-glutamine;N2-Acetylglutamine
Show more names
Nα-Acetyl-L-glutamineALPHA-N-ACETYL-L-GLUTAMINEN-ACETYL-L-GLNACETYL-L-GLUTAMINEAc-L-Gln-OHACEGLUTAMIDEN-ACETYL GLUTAMINEN2-acetyl-L-glutamineACETYL-L-GLUTAMINE, N-
Aceglutamidum [INN-Latin]N-alpha-Acetyl-L-glutamineAceglutamida [INN-Spanish]NCGC00183120-012-acetamido-5-amino-5-oxo-pentanoic acidbmse000145bmse001000SCHEMBL287577
Database identifiers
- CAS
2490-97-3、5817-09-4- PubChem CID
- 25561
- ChEMBL
CHEMBL3184604- ChEBI
CHEBI:73685- EC Number
- 825-602-8
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Collision Cross Section136.83 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 206 · 206-208 °C
- alpha
- 20 D · 20D -12.5° (c = 2.9 in water)
- Boiling point
- 604.9 · 604.9±50.0 °C(Predicted)
- Density
- 1.382 g/cm3 · 1.382 g/cm3
- refractive index
- -12 ° · -12 ° (C=3, H2O)
- storage temp.
- 2 · 2-8°C
- solubility
- PBS (pH 7.2): 2 mg/ml
- pka
- 3.52 · 3.52±0.10(Predicted)
- form
- Crystalline
- color
- White
- Water Solubility
- almost transparency
- Merck
- 14 · 14,25
- BRN
- 1727471 · 1727471
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
- InChIKey
- KSMRODHGGIIXDV-YFKPBYRVSA-N
- SMILES
- CC(=O)N[C@@H](CCC(N)=O)C(O)=O
- LogP
- -2.635 · -2.635 (est)
- CAS DataBase Reference
- 2490 · 2490-97-3(CAS DataBase Reference)
- FDA UNII
- 1 J18G9G97 · 01J18G9G97
- EPA Substance Registry System
- 2 · L-Glutamine, N2-acetyl- (2490-97-3)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 26 · NA.26
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29241990 · 29241990
- 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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29241990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
Usesnootropic
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A glutamine derivative with an acetyl group bound at the alpha-amino group.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
2 records
Compound notes
Loading…