(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 201350
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O6/c1-3-4-7-17-13-25(31)35-26-16(2)23(11-10-20(17)26)34-15-24(30)29-22(27(32)33)12-18-14-28-21-9-6-5-8-19(18)21/h5-6,8-11,13-14,22,28H,3-4,7,12,15H2,1-2H3,(H,29,30)(H,32,33)/t22-/m0/s1
• InChIKey: OWOCXUSMRRDWMF-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164257260
• PubChem CID: 1759663

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1358624
• Log P: 4.468763
• Molar Refractivity: 130.2255 cm^3
• Polarizability: 51.227802 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.6284468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6008549

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds