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

• ChemBase ID: 204552
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C23H30N2O7/c1-4-6-7-15-10-21(28)32-18-11-16(8-9-17(15)18)31-13-20(27)24-12-19(26)25-22(23(29)30)14(3)5-2/h8-11,14,22H,4-7,12-13H2,1-3H3,(H,24,27)(H,25,26)(H,29,30)/t14-,22-/m0/s1
• InChIKey: BSVYXBFIVHCHTL-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260462
• PubChem CID: 16401163

CALCULATED PROPERTIES

• Acid pKa: 3.6804178
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.60931
• LogD (pH = 7.4): -0.8862307
• Log P: 2.427034
• Molar Refractivity: 115.8789 cm^3
• Polarizability: 45.16686 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds