(2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 199012
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-14-10-17(23)28-19-12(4)16(9-8-15(14)19)27-13(5)20(24)22-18(11(2)3)21(25)26/h8-11,13,18H,6-7H2,1-5H3,(H,22,24)(H,25,26)/t13?,18-/m0/s1
• InChIKey: IPMQJGIHJMAQMC-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164254922
• PubChem CID: 16399311

CALCULATED PROPERTIES

• Acid pKa: 3.5375812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.769849
• LogD (pH = 7.4): 0.36154655
• Log P: 3.7253654
• Molar Refractivity: 103.4085 cm^3
• Polarizability: 40.161583 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