(2S,3S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase ID: 199085
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C21H27NO6/c1-4-6-7-14-10-19(24)28-17-11-15(8-9-16(14)17)27-12-18(23)22-20(21(25)26)13(3)5-2/h8-11,13,20H,4-7,12H2,1-3H3,(H,22,23)(H,25,26)/t13-,20-/m0/s1
• InChIKey: QWTOCYKCNRKJNE-RBZFPXEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254995
• PubChem CID: 1754211

CALCULATED PROPERTIES

• Acid pKa: 3.4173381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.461332
• LogD (pH = 7.4): 0.13384835
• Log P: 3.5323172
• Molar Refractivity: 103.0754 cm^3
• Polarizability: 40.23433 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds