(2S)-3-(1H-indol-3-yl)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 200162
• Molecular Formular: C32H26N2O6
• Molecular Mass: 534.55864
• Monoisotopic Mass: 534.17908656
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C32H26N2O6/c1-18-21(11-12-30(35)34-27(31(36)37)13-20-16-33-26-10-6-5-9-22(20)26)32(38)40-29-15-28-24(14-23(18)29)25(17-39-28)19-7-3-2-4-8-19/h2-10,14-17,27,33H,11-13H2,1H3,(H,34,35)(H,36,37)/t27-/m0/s1
• InChIKey: TZAYPNFRHBPGQY-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164256072
• PubChem CID: 1805266

CALCULATED PROPERTIES

• Acid pKa: 3.6612594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2358773
• LogD (pH = 7.4): 1.7514452
• Log P: 5.0721183
• Molar Refractivity: 148.0353 cm^3
• Polarizability: 60.45279 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds