3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195374
• Molecular Formular: C31H31NO6S
• Molecular Mass: 545.64594
• Monoisotopic Mass: 545.18720872
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6S/c1-20-24-14-15-27(21(2)28(24)38-29(33)25(20)18-22-10-6-4-7-11-22)37-30(34)26(16-17-39-3)32-31(35)36-19-23-12-8-5-9-13-23/h4-15,26H,16-19H2,1-3H3,(H,32,35)/t26-/m0/s1
• InChIKey: KWTVSQRHXDPKRP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251284
• PubChem CID: 16398566

CALCULATED PROPERTIES

• Acid pKa: 12.979116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6360335
• LogD (pH = 7.4): 6.636032
• Log P: 6.6360335
• Molar Refractivity: 151.6796 cm^3
• Polarizability: 58.926285 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds