(2R)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206566
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSC)cc(c2)C
• InChI: InChI=1S/C19H23NO6S/c1-4-5-12-8-17(22)26-15-7-11(2)6-14(18(12)15)25-9-16(21)20-13(10-27-3)19(23)24/h6-8,13H,4-5,9-10H2,1-3H3,(H,20,21)(H,23,24)/t13-/m0/s1
• InChIKey: XNYWSQRQJPAQTF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164262476
• PubChem CID: 1775998

CALCULATED PROPERTIES

• Acid pKa: 3.1587534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38872603
• LogD (pH = 7.4): -0.7477547
• Log P: 2.704667
• Molar Refractivity: 102.2963 cm^3
• Polarizability: 39.562733 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