Molecule ID: 33613

IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description: The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of an amoxicillin(1-).

SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O

SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -2.0