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

• ChemBase ID: 195237
• 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)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-3-4-11-7-16(20)24-14-8-12(5-6-13(11)14)23-9-15(19)18-10(2)17(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t10-/m0/s1
• InChIKey: WCXZKKJUSFIZLR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164251147
• PubChem CID: 5417091

CALCULATED PROPERTIES

• Acid pKa: 3.1329708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5843112
• LogD (pH = 7.4): -1.7008251
• Log P: 1.7556846
• Molar Refractivity: 84.8778 cm^3
• Polarizability: 32.90877 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