Molecule ID: 135659033

IUPAC Name: (2S)-2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid

Description: The molecule is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.

SMILES: CC(C)(S)[C@@H](N=Cc1nc(Cc2ccccc2)oc1O)C(=O)O

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

InChI: InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,21,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.9 Ų
- LogP: 2.9