(2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

• ChemBase ID: 192919
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H31NO6/c1-5-6-7-8-9-18-15(4)17-11-10-16(12-19(17)30-23(18)28)29-13-20(25)24-21(14(2)3)22(26)27/h10-12,14,21H,5-9,13H2,1-4H3,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: SKNUVNOMYZLYKI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164248829
• PubChem CID: 1784647

CALCULATED PROPERTIES

• Acid pKa: 3.3287995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2169456
• LogD (pH = 7.4): 0.9525948
• Log P: 4.3724365
• Molar Refractivity: 112.0335 cm^3
• Polarizability: 43.90367 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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