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

• ChemBase ID: 204837
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-11(2)19(21(27)28)23-16(24)9-22-17(25)10-29-15-7-6-14-12(3)8-18(26)30-20(14)13(15)4/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t11-,19-/m0/s1
• InChIKey: UBXKLXHFSRWLCF-WLRWDXFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-(2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164260747
• PubChem CID: 1770556

CALCULATED PROPERTIES

• Acid pKa: 3.6943922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.19747524
• LogD (pH = 7.4): -1.7009803
• Log P: 1.6067493
• Molar Refractivity: 107.1171 cm^3
• Polarizability: 41.43608 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds