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

• ChemBase ID: 205157
• 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(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C
• InChI: InChI=1S/C22H28N2O7/c1-5-6-14-9-19(27)31-16-8-13(4)7-15(20(14)16)30-11-18(26)23-10-17(25)24-21(12(2)3)22(28)29/h7-9,12,21H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t21-/m0/s1
• InChIKey: HRNPKYUCURCTCA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164261067
• PubChem CID: 1772110

CALCULATED PROPERTIES

• Acid pKa: 3.5898807
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.14620006
• LogD (pH = 7.4): -1.2952312
• Log P: 2.051318
• Molar Refractivity: 111.7181 cm^3
• Polarizability: 43.26489 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