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

• ChemBase ID: 197929
• Molecular Formular: C30H29NO6S
• Molecular Mass: 531.61936
• Monoisotopic Mass: 531.17155865
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6S/c1-20-24-14-13-23(18-27(24)37-28(32)25(20)17-21-9-5-3-6-10-21)36-29(33)26(15-16-38-2)31-30(34)35-19-22-11-7-4-8-12-22/h3-14,18,26H,15-17,19H2,1-2H3,(H,31,34)/t26-/m0/s1
• InChIKey: PXHPTCFLOHMKCT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253839
• PubChem CID: 16399070

CALCULATED PROPERTIES

• Acid pKa: 12.903034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.122612
• LogD (pH = 7.4): 6.1226106
• Log P: 6.122612
• Molar Refractivity: 146.6384 cm^3
• Polarizability: 57.16023 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