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

• ChemBase ID: 181599
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)CCC)C)C
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-14(18(22)23)19-17(21)11(3)24-12-6-7-13-10(2)8-16(20)25-15(13)9-12/h6-9,11,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)/t11?,14-/m1/s1
• InChIKey: ZZZOCTGZIOGBLT-SBXXRYSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237509
• PubChem CID: 16395243

CALCULATED PROPERTIES

• Acid pKa: 3.4212408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33515385
• LogD (pH = 7.4): -0.9950465
• Log P: 2.4024026
• Molar Refractivity: 89.2947 cm^3
• Polarizability: 34.738125 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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