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

• ChemBase ID: 206381
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c12c(c(cc(=O)o1)CC)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)cc2CC)C
• InChI: InChI=1S/C22H28N2O7/c1-5-12(3)20(22(28)29)24-17(25)10-23-18(26)11-30-16-8-7-15-14(6-2)9-19(27)31-21(15)13(16)4/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t12-,20-/m0/s1
• InChIKey: GOGWDOJDMKROOJ-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262291
• PubChem CID: 1807586

CALCULATED PROPERTIES

• Acid pKa: 3.6940858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.24679741
• LogD (pH = 7.4): -1.2565349
• Log P: 2.051318
• Molar Refractivity: 111.7181 cm^3
• Polarizability: 43.264835 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds