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

• ChemBase ID: 196986
• 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)CCSC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCSC
• InChI: InChI=1S/C19H23NO6S/c1-3-4-12-9-18(22)26-16-10-13(5-6-14(12)16)25-11-17(21)20-15(19(23)24)7-8-27-2/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1
• InChIKey: YTSTYYQIWXCLLB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252896
• PubChem CID: 1750072

CALCULATED PROPERTIES

• Acid pKa: 3.3331885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25579858
• LogD (pH = 7.4): -1.0117453
• Log P: 2.407113
• Molar Refractivity: 101.9665 cm^3
• Polarizability: 39.63408 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds