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

• ChemBase ID: 195204
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• InChI: InChI=1S/C20H25NO6S/c1-4-5-13-10-18(23)27-19-12(2)16(7-6-14(13)19)26-11-17(22)21-15(20(24)25)8-9-28-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3,(H,21,22)(H,24,25)/t15-/m0/s1
• InChIKey: WCGWYNQVPWDCAX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164251114
• PubChem CID: 1798883

CALCULATED PROPERTIES

• Acid pKa: 3.454883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88552976
• LogD (pH = 7.4): -0.4678419
• Log P: 2.9205344
• Molar Refractivity: 107.0077 cm^3
• Polarizability: 41.393894 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds