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

• ChemBase ID: 192947
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H22N2O6/c1-13-14(2)24(30)32-21-10-16(7-8-17(13)21)31-12-22(27)26-20(23(28)29)9-15-11-25-19-6-4-3-5-18(15)19/h3-8,10-11,20,25H,9,12H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: RBUPUMFZZDPXIV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248857
• PubChem CID: 1784691

CALCULATED PROPERTIES

• Acid pKa: 3.536353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0604874
• LogD (pH = 7.4): -0.34702173
• Log P: 3.0171862
• Molar Refractivity: 115.7384 cm^3
• Polarizability: 45.783833 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds