(2S)-3-methyl-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)butanoic acid

• ChemBase ID: 217550
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H27NO6/c1-12(2)11-28-15-6-7-16-14(5)17(22(27)29-18(16)10-15)8-9-19(24)23-20(13(3)4)21(25)26/h6-7,10,13,20H,1,8-9,11H2,2-5H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: PPZRZLPTQHPHAD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164273460
• PubChem CID: 8016820

CALCULATED PROPERTIES

• Acid pKa: 3.5758083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2963684
• LogD (pH = 7.4): -0.13623382
• Log P: 3.2151163
• Molar Refractivity: 107.256 cm^3
• Polarizability: 41.822823 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds