(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 200351
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H25NO6/c1-3-4-8-17-13-21(27)31-23-15(2)19(12-11-18(17)23)30-14-20(26)25-22(24(28)29)16-9-6-5-7-10-16/h5-7,9-13,22H,3-4,8,14H2,1-2H3,(H,25,26)(H,28,29)/t22-/m0/s1
• InChIKey: HDDFDJKPGAMYMD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164256261
• PubChem CID: 1757661

CALCULATED PROPERTIES

• Acid pKa: 3.3497295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9457769
• LogD (pH = 7.4): 0.6662502
• Log P: 4.08134
• Molar Refractivity: 114.384 cm^3
• Polarizability: 44.203484 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