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

• ChemBase ID: 182333
• Molecular Formular: C17H22ClNO5
• Molecular Mass: 355.81328
• Monoisotopic Mass: 355.11865049
• SMILES: c12c(CN[C@@H](C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)C)O.Cl
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl
• InChI: InChI=1S/C17H21NO5.ClH/c1-4-9(2)15(17(21)22)18-8-12-13(19)6-5-11-10(3)7-14(20)23-16(11)12;/h5-7,9,15,18-19H,4,8H2,1-3H3,(H,21,22);1H/t9?,15-;/m1./s1
• InChIKey: TVFBNAFBKZTUBE-FDDQUTDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238243
• PubChem CID: 52993237

CALCULATED PROPERTIES

• Acid pKa: 1.4216372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.21369135
• LogD (pH = 7.4): -0.581665
• Log P: 0.24299946
• Molar Refractivity: 85.2346 cm^3
• Polarizability: 33.09513 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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