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

• ChemBase ID: 195089
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C21H27NO6/c1-5-7-14-10-18(24)28-20-13(4)16(9-8-15(14)20)27-11-17(23)22-19(21(25)26)12(3)6-2/h8-10,12,19H,5-7,11H2,1-4H3,(H,22,23)(H,25,26)/t12-,19-/m0/s1
• InChIKey: AJEXICSUMPKHSO-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250999
• PubChem CID: 1798685

CALCULATED PROPERTIES

• Acid pKa: 3.5387414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6467704
• LogD (pH = 7.4): 0.23771934
• Log P: 3.6011698
• Molar Refractivity: 103.5156 cm^3
• Polarizability: 40.161728 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