(2S,3S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase ID: 195155
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C19H23NO6/c1-4-11(3)18(19(23)24)20-16(21)10-25-13-6-7-14-12(5-2)8-17(22)26-15(14)9-13/h6-9,11,18H,4-5,10H2,1-3H3,(H,20,21)(H,23,24)/t11-,18-/m0/s1
• InChIKey: MRAFGCJDNGSOEL-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164251065
• PubChem CID: 1798802

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.75525904
• Log P: 2.64318
• Molar Refractivity: 93.8734 cm^3
• Polarizability: 36.56895 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.4174533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5723048

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds