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

• ChemBase ID: 207293
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C22H28N2O7/c1-4-6-14-9-20(27)31-17-10-15(7-8-16(14)17)30-12-19(26)23-11-18(25)24-21(22(28)29)13(3)5-2/h7-10,13,21H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,25)(H,28,29)/t13-,21-/m0/s1
• InChIKey: DCRPSJUFMLYVCT-ZSEKCTLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263203
• PubChem CID: 16401814

CALCULATED PROPERTIES

• Acid pKa: 3.6804187
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.16474238
• LogD (pH = 7.4): -1.3307989
• Log P: 1.9824653
• Molar Refractivity: 111.2779 cm^3
• Polarizability: 43.33648 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds