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

• ChemBase ID: 181769
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC)C
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t13-/m0/s1
• InChIKey: RWZVDRODCAYCMG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237679
• PubChem CID: 7040148

CALCULATED PROPERTIES

• Acid pKa: 3.3354354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31553787
• LogD (pH = 7.4): -1.5847136
• Log P: 1.8336383
• Molar Refractivity: 84.8008 cm^3
• Polarizability: 32.908928 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