chempirical

1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline

C11H17NO4SCAS 64838-55-7259.32 g/mol

Open in Covalent MOL file
OSONOHO
AmideCarboxylic acidSulfide

Properties

Molecular formula
C11H17NO4S
Molar mass
259.32 g/mol
Exact mass
259.0878 Da
logP
0.98Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
64838-55-7
SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N
InChI
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)/t7-,9+/m1/s1

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Names and synonyms

5 names
  • L-Proline, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-
  • L-Proline, 1-[3-(acetylthio)-2-methyl-1-oxopropyl]-, (S)-
  • (S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline
  • S-Acetylcaptopril
  • DU 1163

Work with 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alacepril74258-86-963 % similar Captopril62571-86-263 % similar 3-(Acetylthio)-2-methylpropanoic acid33325-40-557 % similar D-β-Acetylthioisobutyric acid76497-39-757 % similar L-Alanyl-L-proline13485-59-155 % similar Ac-dl-pro-oh1074-79-951 % similar N-Acetyl-L-proline68-95-151 % similar 1-(2-Chloroacetyl)-L-proline23500-10-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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