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

• ChemBase ID: 207594
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC
• InChI: InChI=1S/C18H21NO6S/c1-3-4-11-7-17(21)25-15-8-12(5-6-13(11)15)24-9-16(20)19-14(10-26-2)18(22)23/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,20)(H,22,23)/t14-/m0/s1
• InChIKey: DVMIXYPLCZFJRU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263504
• PubChem CID: 1780182

CALCULATED PROPERTIES

• Acid pKa: 3.2313116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.056582782
• LogD (pH = 7.4): -1.2485267
• Log P: 2.1912458
• Molar Refractivity: 97.2551 cm^3
• Polarizability: 37.803776 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds