Molecule ID: 23377346

IUPAC Name: methyl (3S)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

Description: The molecule is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.

SMILES: COC(=O)C[C@H](N=C(O)[C@@H](N=C(O)OC(C)C)C(C)C)c1ccc(Cl)cc1

SELFIES: [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.7 Ų
- LogP: 3.4