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

• ChemBase ID: 207722
• Molecular Formular: C21H25NO8
• Molecular Mass: 419.4251
• Monoisotopic Mass: 419.15801677
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C21H25NO8/c1-3-4-5-13-10-19(26)30-20-12(2)16(8-6-14(13)20)29-11-17(23)22-15(21(27)28)7-9-18(24)25/h6,8,10,15H,3-5,7,9,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)/t15-/m0/s1
• InChIKey: BXPINNBJLNOEOY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263632
• PubChem CID: 1780695

CALCULATED PROPERTIES

• Acid pKa: 3.0697548
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6914586
• LogD (pH = 7.4): -4.373059
• Log P: 2.360524
• Molar Refractivity: 105.3104 cm^3
• Polarizability: 40.774986 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds