(2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 206190
• Molecular Formular: C23H19ClN2O6
• Molecular Mass: 454.85976
• Monoisotopic Mass: 454.09316402
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H19ClN2O6/c1-11-14-7-16(24)19(27)9-20(14)32-23(31)15(11)8-21(28)26-18(22(29)30)6-12-10-25-17-5-3-2-4-13(12)17/h2-5,7,9-10,18,25,27H,6,8H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1
• InChIKey: XBPODIBQTQBLLU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164262100
• PubChem CID: 6851443

CALCULATED PROPERTIES

• Acid pKa: 3.5272026
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.080806
• LogD (pH = 7.4): -1.4120294
• Log P: 3.1216803
• Molar Refractivity: 116.2427 cm^3
• Polarizability: 45.788406 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