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

• ChemBase ID: 212381
• Molecular Formular: C14H22N2O6S
• Molecular Mass: 346.39928
• Monoisotopic Mass: 346.11985743
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)N[C@H](C(=O)O)C(CC)C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C
• InChI: InChI=1S/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t7?,9-,10+,11+/m1/s1
• InChIKey: GGRJPPILYOBWSV-UTZLWWRBSA-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}-3-methylpentanoic 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}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164268291
• PubChem CID: 16404427

CALCULATED PROPERTIES

• Acid pKa: 3.5100577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0778637
• LogD (pH = 7.4): -3.4682186
• Log P: -0.0958607
• Molar Refractivity: 79.1085 cm^3
• Polarizability: 32.38372 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds