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

• ChemBase ID: 205627
• Molecular Formular: C32H26N2O6
• Molecular Mass: 534.55864
• Monoisotopic Mass: 534.17908656
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H26N2O6/c1-17-22-13-24-28(39-18(2)30(24)19-8-4-3-5-9-19)15-27(22)40-32(38)23(17)14-29(35)34-26(31(36)37)12-20-16-33-25-11-7-6-10-21(20)25/h3-11,13,15-16,26,33H,12,14H2,1-2H3,(H,34,35)(H,36,37)/t26-/m0/s1
• InChIKey: HVOINPDYUDLKCV-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261537
• PubChem CID: 1774380

CALCULATED PROPERTIES

• Acid pKa: 3.6322541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9628768
• LogD (pH = 7.4): 1.4956006
• Log P: 4.8271112
• Molar Refractivity: 148.584 cm^3
• Polarizability: 60.37162 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