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

• ChemBase ID: 197148
• 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)[C@H](CC)C)cc2)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-10(2)17(18(22)23)20-16(21)9-25-13-6-7-14-11(3)12(4)19(24)26-15(14)8-13/h6-8,10,17H,5,9H2,1-4H3,(H,20,21)(H,22,23)/t10-,17-/m0/s1
• InChIKey: JWMYGLVKXABREZ-BTDLBPIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253058
• PubChem CID: 1750507

CALCULATED PROPERTIES

• Acid pKa: 3.4163787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5222581
• LogD (pH = 7.4): -0.8045567
• Log P: 2.5941617
• Molar Refractivity: 93.6295 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: L-isomer
• Classification: Derivatives & analogs of Natural Compounds