(5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

• ChemBase ID: 216337
• Molecular Formular: C16H25N3O7S
• Molecular Mass: 403.4506
• Monoisotopic Mass: 403.14132116
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)[C@@H](c1ccccc1)N)SC(C2C(=O)O)(C)C.O.O.O
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C2C(=O)O)(C)C.O.O.O
• InChI: InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11?,14-;;;/m1.../s1
• InChIKey: RXDALBZNGVATNY-CUMGHPRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
• IUPAC Traditional name: (5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

Database IDs

• PubChem SID: 164272247
• PubChem CID: 52994229

CALCULATED PROPERTIES

• Acid pKa: 3.2380536
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0056438
• LogD (pH = 7.4): -2.2605202
• Log P: -2.0066502
• Molar Refractivity: 87.5235 cm^3
• Polarizability: 34.874416 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 H2O
• Classification: Derivatives & analogs of Natural Compounds