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

• ChemBase ID: 193423
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1
• InChIKey: PLXLRVAXHPNNEE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249333
• PubChem CID: 906552

CALCULATED PROPERTIES

• Acid pKa: 3.329192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.005524378
• LogD (pH = 7.4): -1.2701609
• Log P: 2.1495929
• Molar Refractivity: 89.0285 cm^3
• Polarizability: 34.738014 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds