chempirical

Alacepril

C20H26N2O5SCAS 74258-86-9406.50 g/mol

Open in Covalent MOL file
OSONONHOHO
AmideCarboxylic acidSulfide

Properties

Molecular formula
C20H26N2O5S
Molar mass
406.50 g/mol
Exact mass
406.1562 Da
Melting point
155–156 °C
logP
2.55Crippen estimate
Polar surface area
107.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
8
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
74258-86-9
SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChIKey
FHHHOYXPRDYHEZ-COXVUDFISA-N
InChI
InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • L-Phenylalanine, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-
  • L-Phenylalanine, N-[1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl]-, (S)-
  • 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-L-phenylalanine
  • DU 1219
  • Cetapril

Work with Alacepril

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

1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline64838-55-763 % similar Alanylphenylalanine1999-45-748 % similar L-Alanyl-L-phenylalanine3061-90-348 % similar Nateglinide105816-04-447 % similar Enalaprilat76420-72-946 % similar L-Phenylalanyl-L-phenylalanine2577-40-445 % similar (-)-N-Acetylphenylalanine10172-89-144 % similar N-Acetyl-L-phenylalanine2018-61-344 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook