(2S)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 206847
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H20ClNO6/c1-8(2)16(17(23)24)20-15(22)5-4-10-9(3)11-6-12(19)13(21)7-14(11)26-18(10)25/h6-8,16,21H,4-5H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: QOLLHVWXVJIFRI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262757
• PubChem CID: 6851289

CALCULATED PROPERTIES

• Acid pKa: 3.530269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6620848
• LogD (pH = 7.4): -1.826673
• Log P: 2.6986558
• Molar Refractivity: 94.1338 cm^3
• Polarizability: 36.615402 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds