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

• ChemBase ID: 194846
• Molecular Formular: C23H33NO5
• Molecular Mass: 403.51182
• Monoisotopic Mass: 403.23587316
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@@H](C(=O)O)C(CC)C)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2CN[C@H](C(CC)C)C(=O)O)O
• InChI: InChI=1S/C23H33NO5/c1-5-7-8-9-10-17-15(4)16-11-12-19(25)18(21(16)29-23(17)28)13-24-20(22(26)27)14(3)6-2/h11-12,14,20,24-25H,5-10,13H2,1-4H3,(H,26,27)/t14?,20-/m1/s1
• InChIKey: YYECOTLRINGOBL-YBMSBYLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250756
• PubChem CID: 16398421

CALCULATED PROPERTIES

• Acid pKa: 1.3403233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8303986
• LogD (pH = 7.4): 2.0174391
• Log P: 2.8614821
• Molar Refractivity: 112.5967 cm^3
• Polarizability: 44.119328 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds