(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 204648
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-12-7-19(27)22-13(2)16(24(31)32-20(22)8-12)10-21(28)26-18(23(29)30)9-14-11-25-17-6-4-3-5-15(14)17/h3-8,11,18,25,27H,9-10H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1
• InChIKey: ARJHYIXJSHLFBK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164260558
• PubChem CID: 6851248

CALCULATED PROPERTIES

• Acid pKa: 3.491139
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0279263
• LogD (pH = 7.4): -0.5351598
• Log P: 3.0310571
• Molar Refractivity: 116.4791 cm^3
• Polarizability: 45.639545 Å^3
• Polar Surface Area: 128.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds