Molecule ID: 448130

IUPAC Name: (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

Description: The molecule is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.

SMILES: CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O

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

InChI: InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: -2.8