(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
Basic information
- CAS
64838-55-7- Standard SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N- Molecular formula
- C11H17NO4S
- Average molar mass
- 259.32 g/mol
- Monoisotopic mass
- 259.0878292
Names & identifiers
- Preferred name
- (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
- IUPAC
- (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
- English name
- (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
- Molecular formula
- C11H17NO4S
- Molecular weight
- 259.32
Names & synonyms
1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline1-((2S)-3-(Acetylthio)-2-methyl-1-oxopropyl)-L-prolineRefChem:40776664838-55-7Captopril EP Impurity JS-Acetylcaptopril(S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid1-[(2s)-3-(acetylsulfanyl)-2-methylpropanoyl]-l-prolineY139M16FXG(2S)-1-[(2S)-3-(ACETYLSULFANYL)-2-METHYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID
Show more names
AcetylcaptoprilCaptopril Impurity 10(2S)-1-(3-Acetylthio-2-methyl-Captopril?-?Impurity?J?(EP/BP)Captopril impurity J (Y0001450)D-(S)-3-Acetylthio-2-Methyl-L-proline1-[(s)-3-(acetylthio)isobutyryl]-l-prolined-3-acetythio-2-methyl propionyl-l-proline
1-[(S)-3-(Acetylthio)isobutyryl]-L-proline Hydrate(2S)-1-((2S)-3-acetylthio-2-methylpropanoyl)pyrrolidine-2-carboxylic acid(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acidTimTec1_004076UNII-Y139M16FXGDU 1163; S-Acetylcaptopril Hydrate; (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline Hydrate; (S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline Hydrate;EINECS 265-250-7Captopril impurity J
Database identifiers
- CAS
64838-55-7- PubChem CID
- 689016
- UNII
- Y139M16FXG
- EC Number
- 265-250-7
- Nikkaji
- J286.597A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 76 · 76-82 °C(lit.)
- alpha
- -158 · -158 º (c=1, MeOH)
- Boiling point
- 464.8 · 464.8±40.0 °C(Predicted)
- Density
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- refractive index
- -160 ° · -160 ° (C=1, MeOH)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.56 · 3.56±0.20(Predicted)
- color
- White
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/p-1/t7-,9+/m1/s1
- InChIKey
- ZNQRGUYIKSRYCI-APPZFPTMSA-M
- SMILES
- S(C[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)[O-])C(=O)C
- CAS DataBase Reference
- 64838 · 64838-55-7(CAS DataBase Reference)
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
Danger
H317 (19.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P260, P261, P264, P264+P265, P270, P272, P280, P302+P352, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: (S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline (EC: 265-250-7)
Hazard Classes and CategoriesSkin Sens. 1 (19.1%)
Safety data
- wgk
- 3
- hs_code
- 2933990099
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xi
- safety_code
- 24/25-26
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Kidney,Cardio-vascular system
- Hazard statements
- H317-H361fd-H372
- REACH Registrations
- Active
- Hazard Classifications
Chemistry & industry
Applications
Uses(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
Loading…