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

• ChemBase ID: 199711
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N2O6/c1-12-15-7-6-14(26)9-20(15)31-23(30)17(12)10-21(27)25-19(22(28)29)8-13-11-24-18-5-3-2-4-16(13)18/h2-7,9,11,19,24,26H,8,10H2,1H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: GCKVKGROCJJERY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255621
• PubChem CID: 6851179

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6069067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.62664086
• LogD (pH = 7.4): -0.9770461
• Log P: 2.5176356
• Molar Refractivity: 111.4379 cm^3
• Polarizability: 43.87529 Å^3
• Polar Surface Area: 128.72 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds