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

• ChemBase ID: 206585
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C21H26N2O7/c1-4-12(3)20(21(27)28)23-17(24)10-22-18(25)11-29-14-6-7-15-13(5-2)8-19(26)30-16(15)9-14/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)/t12-,20-/m0/s1
• InChIKey: TXJXIFWJXZCZHM-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262495
• PubChem CID: 1776042

CALCULATED PROPERTIES

• Acid pKa: 3.6804476
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.27979845
• LogD (pH = 7.4): -1.7753563
• Log P: 1.5378966
• Molar Refractivity: 106.6769 cm^3
• Polarizability: 41.507317 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