(2S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 199873
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-13-9-17(22)27-16-10-14(7-8-15(13)16)26-12(4)19(23)21-18(11(2)3)20(24)25/h7-12,18H,5-6H2,1-4H3,(H,21,23)(H,24,25)/t12?,18-/m0/s1
• InChIKey: WONDFFZYEUQHTE-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164255783
• PubChem CID: 16399500

CALCULATED PROPERTIES

• Acid pKa: 3.416074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1397488
• LogD (pH = 7.4): -0.18685378
• Log P: 3.211944
• Molar Refractivity: 98.3673 cm^3
• Polarizability: 38.40091 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds