(2R)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 205869
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC
• InChI: InChI=1S/C19H23NO6S/c1-3-4-5-12-8-18(22)26-16-9-13(6-7-14(12)16)25-10-17(21)20-15(11-27-2)19(23)24/h6-9,15H,3-5,10-11H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1
• InChIKey: UKIOMECQWWVTFV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164261779
• PubChem CID: 1775198

CALCULATED PROPERTIES

• Acid pKa: 3.2313075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38798207
• LogD (pH = 7.4): -0.80395883
• Log P: 2.6358144
• Molar Refractivity: 101.8561 cm^3
• Polarizability: 39.634727 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