(2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 205623
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CC(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc(c2)C
• InChI: InChI=1S/C21H27NO6/c1-5-6-14-10-19(24)28-17-9-13(4)8-16(20(14)17)27-11-18(23)22-15(21(25)26)7-12(2)3/h8-10,12,15H,5-7,11H2,1-4H3,(H,22,23)(H,25,26)/t15-/m0/s1
• InChIKey: WKEPWXJHRRAXSQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164261533
• PubChem CID: 1774371

CALCULATED PROPERTIES

• Acid pKa: 3.3250716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3641796
• LogD (pH = 7.4): 0.102546796
• Log P: 3.5232162
• Molar Refractivity: 103.5926 cm^3
• Polarizability: 40.161793 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds