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

• ChemBase ID: 207208
• Molecular Formular: C17H18ClNO6
• Molecular Mass: 367.78092
• Monoisotopic Mass: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H18ClNO6/c1-7(2)15(16(22)23)19-14(21)5-10-8(3)9-4-11(18)12(20)6-13(9)25-17(10)24/h4,6-7,15,20H,5H2,1-3H3,(H,19,21)(H,22,23)/t15-/m0/s1
• InChIKey: DGKFDADMJOAQJL-HNNXBMFYSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164263118
• PubChem CID: 6851299

CALCULATED PROPERTIES

• Acid pKa: 3.34453
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.037897307
• LogD (pH = 7.4): -2.3289676
• Log P: 2.2540872
• Molar Refractivity: 89.5328 cm^3
• Polarizability: 34.79135 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds