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

• ChemBase ID: 195557
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C(C)C)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(22)23)20-17(21)12(5)25-13-6-7-14-10(3)11(4)19(24)26-15(14)8-13/h6-9,12,16H,1-5H3,(H,20,21)(H,22,23)/t12?,16-/m0/s1
• InChIKey: QQTMBJGUWXTVJY-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251467
• PubChem CID: 16398602

CALCULATED PROPERTIES

• Acid pKa: 3.4151108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64524
• LogD (pH = 7.4): -0.68069065
• Log P: 2.7183573
• Molar Refractivity: 93.5224 cm^3
• Polarizability: 36.568687 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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