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

• ChemBase ID: 194857
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12c(CN[C@@H](C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CC)C
• InChI: InChI=1S/C18H23NO5/c1-4-10(3)16(18(22)23)19-9-13-14(20)7-6-12-11(5-2)8-15(21)24-17(12)13/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)/t10?,16-/m1/s1
• InChIKey: MTYHBWBJOZPTDY-YRQZNCJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250767
• PubChem CID: 16398427

CALCULATED PROPERTIES

• Acid pKa: 1.3415074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.65760237
• LogD (pH = 7.4): -0.14463395
• Log P: 0.6876883
• Molar Refractivity: 89.8356 cm^3
• Polarizability: 34.930237 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds