(2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 204781
• Molecular Formular: C32H29NO6S
• Molecular Mass: 555.64076
• Monoisotopic Mass: 555.17155865
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C32H29NO6S/c1-18-23-14-25-28(22-12-8-5-9-13-22)20(3)38-30(25)19(2)29(23)39-32(37)24(18)15-27(34)33-26(31(35)36)17-40-16-21-10-6-4-7-11-21/h4-14,26H,15-17H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: LHHLPIFQBSOIPK-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164260691
• PubChem CID: 1770340

CALCULATED PROPERTIES

• Acid pKa: 3.5551136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7030687
• LogD (pH = 7.4): 2.283518
• Log P: 5.6417003
• Molar Refractivity: 154.9588 cm^3
• Polarizability: 61.82372 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds