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

• ChemBase ID: 220884
• Molecular Formular: C33H31NO6S
• Molecular Mass: 569.66734
• Monoisotopic Mass: 569.18720872
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H31NO6S/c1-19-24(14-15-28(35)34-27(32(36)37)18-41-17-22-10-6-4-7-11-22)33(38)40-30-20(2)31-26(16-25(19)30)29(21(3)39-31)23-12-8-5-9-13-23/h4-13,16,27H,14-15,17-18H2,1-3H3,(H,34,35)(H,36,37)/t27-/m1/s1
• InChIKey: JJRFEVIAEAZYKV-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276794
• PubChem CID: 42648689

CALCULATED PROPERTIES

• Acid pKa: 3.585448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1768613
• LogD (pH = 7.4): 2.7382014
• Log P: 6.086269
• Molar Refractivity: 159.5598 cm^3
• Polarizability: 63.667587 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