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

• ChemBase ID: 193422
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc2)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)7-15(18(22)23)20-17(21)9-25-13-5-6-14-11(3)12(4)19(24)26-16(14)8-13/h5-6,8,10,15H,7,9H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: ZCIDYZZHHPNOOS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249332
• PubChem CID: 1796021

CALCULATED PROPERTIES

• Acid pKa: 3.420077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.447845
• LogD (pH = 7.4): -0.8815458
• Log P: 2.516208
• Molar Refractivity: 93.7065 cm^3
• Polarizability: 36.568836 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds