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

• ChemBase ID: 207158
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C
• InChI: InChI=1S/C23H30N2O7/c1-5-6-7-15-10-20(28)32-17-9-14(4)8-16(21(15)17)31-12-19(27)24-11-18(26)25-22(13(2)3)23(29)30/h8-10,13,22H,5-7,11-12H2,1-4H3,(H,24,27)(H,25,26)(H,29,30)/t22-/m0/s1
• InChIKey: PCLMWTXWWBFTFY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263068
• PubChem CID: 16401779

CALCULATED PROPERTIES

• Acid pKa: 3.5898795
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5907675
• LogD (pH = 7.4): -0.8506637
• Log P: 2.4958866
• Molar Refractivity: 116.3191 cm^3
• Polarizability: 45.095005 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