(2S)-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212452
• Molecular Formular: C13H20N2O6S2
• Molecular Mass: 364.4377
• Monoisotopic Mass: 364.07627837
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)N[C@H](C(=O)O)CCSC)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C13H20N2O6S2/c1-13(2)10(15-8(16)6-9(15)23(13,20)21)11(17)14-7(12(18)19)4-5-22-3/h7,9-10H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t7-,9+,10-/m0/s1
• InChIKey: STNHGQNCLFOZAO-SFGNSQDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164268362
• PubChem CID: 7094920

CALCULATED PROPERTIES

• Acid pKa: 3.444405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.82155
• LogD (pH = 7.4): -4.1677527
• Log P: -0.77649623
• Molar Refractivity: 82.6006 cm^3
• Polarizability: 33.62651 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds