(2R)-3-(benzylsulfanyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 205238
• Molecular Formular: C32H29NO6S
• Molecular Mass: 555.64076
• Monoisotopic Mass: 555.17155865
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C32H29NO6S/c1-19-23(13-14-29(34)33-26(31(35)36)18-40-17-21-9-5-3-6-10-21)32(37)39-27-16-28-25(15-24(19)27)30(20(2)38-28)22-11-7-4-8-12-22/h3-12,15-16,26H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: MCDMQFHPVHQZRT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164261148
• PubChem CID: 1772409

CALCULATED PROPERTIES

• Acid pKa: 3.5725315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6509864
• LogD (pH = 7.4): 2.2204134
• Log P: 5.572848
• Molar Refractivity: 154.5186 cm^3
• Polarizability: 61.901596 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds