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

• ChemBase ID: 194862
• Molecular Formular: C30H26N2O6
• Molecular Mass: 510.53724
• Monoisotopic Mass: 510.17908656
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H26N2O6/c1-18-22-12-11-21(15-27(22)38-30(36)24(18)13-19-7-3-2-4-8-19)37-17-28(33)32-26(29(34)35)14-20-16-31-25-10-6-5-9-23(20)25/h2-12,15-16,26,31H,13-14,17H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
• InChIKey: KCNFGXYFRIZDKE-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250772
• PubChem CID: 1798377

CALCULATED PROPERTIES

• Acid pKa: 3.5356617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6381943
• LogD (pH = 7.4): 1.2311321
• Log P: 4.5955586
• Molar Refractivity: 140.4344 cm^3
• Polarizability: 55.368217 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds