(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 199584
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23NO6/c1-2-3-7-16-12-21(26)30-19-13-17(10-11-18(16)19)29-14-20(25)24-22(23(27)28)15-8-5-4-6-9-15/h4-6,8-13,22H,2-3,7,14H2,1H3,(H,24,25)(H,27,28)/t22-/m0/s1
• InChIKey: MVGUOVWPUJBEPZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164255494
• PubChem CID: 1803998

CALCULATED PROPERTIES

• Acid pKa: 3.2334027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3220613
• LogD (pH = 7.4): 0.12853187
• Log P: 3.5679185
• Molar Refractivity: 109.3428 cm^3
• Polarizability: 42.44053 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds