methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}pentanoate

• ChemBase ID: 180848
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)OC)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C24H25NO7/c1-4-15(2)22(24(28)29-3)25-21(26)14-30-17-10-11-18-19(12-17)31-13-20(23(18)27)32-16-8-6-5-7-9-16/h5-13,15,22H,4,14H2,1-3H3,(H,25,26)/t15?,22-/m0/s1
• InChIKey: SZHWVGDRJNYEGJ-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}pentanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}pentanoate

Database IDs

• PubChem SID: 164236758
• PubChem CID: 16395065

CALCULATED PROPERTIES

• Acid pKa: 11.484636
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4882593
• LogD (pH = 7.4): 3.488228
• Log P: 3.4882598
• Molar Refractivity: 115.7263 cm^3
• Polarizability: 45.138725 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds