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

• ChemBase ID: 204081
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-14-6-7-15-12(3)13(4)21(28)30-16(15)8-14/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t11-,19-/m0/s1
• InChIKey: ZRMDZCUXNBFTJA-WLRWDXFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259991
• PubChem CID: 1767719

CALCULATED PROPERTIES

• Acid pKa: 3.6801615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.32909307
• LogD (pH = 7.4): -1.8244866
• Log P: 1.4888784
• Molar Refractivity: 106.433 cm^3
• Polarizability: 41.507202 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