(2S)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 205525
• Molecular Formular: C32H25FN2O6
• Molecular Mass: 552.5491032
• Monoisotopic Mass: 552.16966475
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H25FN2O6/c1-16-22-12-24-25(18-7-9-20(33)10-8-18)15-40-29(24)17(2)30(22)41-32(39)23(16)13-28(36)35-27(31(37)38)11-19-14-34-26-6-4-3-5-21(19)26/h3-10,12,14-15,27,34H,11,13H2,1-2H3,(H,35,36)(H,37,38)/t27-/m0/s1
• InChIKey: UJDRPNVKSSQXQH-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164261435
• PubChem CID: 1773570

CALCULATED PROPERTIES

• Acid pKa: 3.6403966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4272995
• LogD (pH = 7.4): 1.9551605
• Log P: 5.2836733
• Molar Refractivity: 148.6919 cm^3
• Polarizability: 59.99709 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds