(2S,3S)-2-(2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase ID: 205929
• Molecular Formular: C24H32N2O7
• Molecular Mass: 460.52008
• Monoisotopic Mass: 460.22095137
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)cc(c2)C
• InChI: InChI=1S/C24H32N2O7/c1-5-7-8-16-11-21(29)33-18-10-14(3)9-17(22(16)18)32-13-20(28)25-12-19(27)26-23(24(30)31)15(4)6-2/h9-11,15,23H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,27)(H,30,31)/t15-,23-/m0/s1
• InChIKey: GCNFIIVKIOMQFP-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-(2-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164261839
• PubChem CID: 16401481

CALCULATED PROPERTIES

• Acid pKa: 3.6731925
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1157526
• LogD (pH = 7.4): -0.37562534
• Log P: 2.9404552
• Molar Refractivity: 120.9201 cm^3
• Polarizability: 46.926228 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