(2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid hydrochloride

• ChemBase ID: 181528
• Molecular Formular: C16H20ClNO5
• Molecular Mass: 341.7867
• Monoisotopic Mass: 341.10300043
• SMILES: c12c(CN[C@@H](C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)C)O.Cl
• Canonical SMILES: CC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl
• InChI: InChI=1S/C16H19NO5.ClH/c1-8(2)14(16(20)21)17-7-11-12(18)5-4-10-9(3)6-13(19)22-15(10)11;/h4-6,8,14,17-18H,7H2,1-3H3,(H,20,21);1H/t14-;/m1./s1
• InChIKey: KOTDAQALXBGLST-PFEQFJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}-3-methylbutanoic acid hydrochloride

Database IDs

• PubChem SID: 164237438
• PubChem CID: 52993190

CALCULATED PROPERTIES

• Acid pKa: 1.3506895
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2308849
• LogD (pH = 7.4): -1.0262835
• Log P: -0.2014372
• Molar Refractivity: 80.6336 cm^3
• Polarizability: 31.261042 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds