(2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 192978
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H32N2O6/c1-3-4-5-6-9-22-18(2)21-13-12-20(15-26(21)37-29(22)35)36-17-27(32)31-25(28(33)34)14-19-16-30-24-11-8-7-10-23(19)24/h7-8,10-13,15-16,25,30H,3-6,9,14,17H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: FIQIWURNDMHKGD-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164248888
• PubChem CID: 16397968

CALCULATED PROPERTIES

• Acid pKa: 3.5360572
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2830458
• LogD (pH = 7.4): 1.875728
• Log P: 5.2400293
• Molar Refractivity: 138.7434 cm^3
• Polarizability: 54.983307 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds