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

• ChemBase ID: 208190
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/t14?,20-/m1/s1
• InChIKey: NHPPCDZCRMDZNC-YBMSBYLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264100
• PubChem CID: 16402124

CALCULATED PROPERTIES

• Acid pKa: 3.5948057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2900318
• LogD (pH = 7.4): -0.15444615
• Log P: 3.1904
• Molar Refractivity: 115.8752 cm^3
• Polarizability: 45.783947 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *D
• Classification: Rare Derivatives of Natural Compounds