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

• ChemBase ID: 191321
• 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)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12-8-16(20)25-15-9-13(6-7-14(12)15)24-11(3)17(21)19-10(2)18(22)23/h6-11H,4-5H2,1-3H3,(H,19,21)(H,22,23)/t10-,11?/m0/s1
• InChIKey: KUDYAZBISYXUTJ-VUWPPUDQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247231
• PubChem CID: 16397643

CALCULATED PROPERTIES

• Acid pKa: 3.239465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08430937
• LogD (pH = 7.4): -1.1137887
• Log P: 2.3244488
• Molar Refractivity: 89.3717 cm^3
• Polarizability: 34.73797 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds