(2S,3S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase ID: 206661
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc(C)cc2c1c(CC)cc(=O)o2)C
• InChI: InChI=1S/C22H28N2O7/c1-5-13(4)21(22(28)29)24-17(25)10-23-18(26)11-30-15-7-12(3)8-16-20(15)14(6-2)9-19(27)31-16/h7-9,13,21H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t13-,21-/m0/s1
• InChIKey: XNCFSPASXCGLFC-ZSEKCTLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164262571
• PubChem CID: 1776268

CALCULATED PROPERTIES

• Acid pKa: 3.673226
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.22664757
• LogD (pH = 7.4): -1.2647495
• Log P: 2.051318
• Molar Refractivity: 111.7181 cm^3
• Polarizability: 43.2649 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