(2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 182456
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)CCCC)C)C
• Canonical SMILES: CCCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-15(19(23)24)20-18(22)12(3)25-13-7-8-14-11(2)9-17(21)26-16(14)10-13/h7-10,12,15H,4-6H2,1-3H3,(H,20,22)(H,23,24)/t12?,15-/m1/s1
• InChIKey: CKGWKEONMUYSQY-WPZCJLIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164238366
• PubChem CID: 16395453

CALCULATED PROPERTIES

• Acid pKa: 3.5002937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.855579
• LogD (pH = 7.4): -0.5283272
• Log P: 2.8469713
• Molar Refractivity: 93.8957 cm^3
• Polarizability: 36.568947 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds