(2S)-3-methyl-2-(2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 206670
• 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(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-4-5-13-8-19(26)30-16-9-14(6-7-15(13)16)29-11-18(25)22-10-17(24)23-20(12(2)3)21(27)28/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)/t20-/m0/s1
• InChIKey: XMKHWSPYDQLNOQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164262580
• PubChem CID: 1776805

CALCULATED PROPERTIES

• Acid pKa: 3.5974946
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.35987788
• LogD (pH = 7.4): -1.8060244
• Log P: 1.5378966
• Molar Refractivity: 106.6769 cm^3
• Polarizability: 41.507305 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