Basic information
- CAS
56502-01-3- Standard SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O- InChIKey
GDWKIRLZWQQMIE-QMMMGPOBSA-N- Molecular formula
- C11H19NO4
- Average molar mass
- 229.27 g/mol
- Monoisotopic mass
- 229.13140809
Names & identifiers
- Preferred name
- (S)-2-(1-BOC-2-pyrrolidinyl)acetic acid
- IUPAC
- 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
- English name
- Boc-L-beta-Homoproline
- Molecular formula
- C11H19NO4
- Molecular weight
- 229.27
Names & synonyms
(S)-2-(1-Boc-2-pyrrolidinyl)acetic acid(2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid(2S)-1-((1,1-Dimethylethoxy)carbonyl)-2-pyrrolidineacetic acidRefChem:407863611-392-356502-01-3Boc-L-beta-homoproline(S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acidMFCD018629392-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid[(2s)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid
Show more names
Boc-b-HoPro-OHBoc-β-HoPro-OHBOC-BETA-HPRO-OHBoc-β-HomoPro-OHBoc-p-HomoPro-OHBOC-BETA3-HOMOPROBOC-PRO-(C*CH2)OHboc-β3-homopro-oh
2-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acidBoc-|A3-Homopro-OHSCHEMBL115846CS-M1624(S)-1-BOC-2-PYRROLIDINEACETIC ACIDBOC-BETA-HOPRO-OHBoc-beta3-Homopro-OH, >=98.0% (TLC)Boc-betaPro-OH
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 98 °C · 98 °C
- Boiling point
- 357.4 · 357.4±15.0 °C(Predicted)
- Density
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.56 · 4.56±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- BRN
- 478306 · 478306
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
- InChIKey
- GDWKIRLZWQQMIE-QMMMGPOBSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC[C@H]1CC(O)=O
- CAS DataBase Reference
- 56502 · 56502-01-3(CAS DataBase Reference)
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesBuilding block for necine alkaloids.
UsesBoc-L-beta-homoproline is an amino acid derivative which is a reagent in the synthesis of dihydroisoxazole inhbitors of human transglutaminase 2, an enzyme that catalyzes the modification of glutamine residues. This enzyme has been implicated in numerous inflmmatory, fibrotic and other diseases.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
江苏吉泰肽业科技有限公司051580855088 18762539991 · [email protected]
江苏生康迈翔科技有限公司
Related reactions
11 records
Compound notes
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