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

• ChemBase ID: 204433
• Molecular Formular: C15H15NO6S
• Molecular Mass: 337.3477
• Monoisotopic Mass: 337.06200821
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C15H15NO6S/c1-23-8-11(15(19)20)16-13(17)7-21-10-4-2-9-3-5-14(18)22-12(9)6-10/h2-6,11H,7-8H2,1H3,(H,16,17)(H,19,20)/t11-/m0/s1
• InChIKey: QFQWYDMBBZJDGO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260343
• PubChem CID: 1768747

CALCULATED PROPERTIES

• Acid pKa: 3.24025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2366849
• LogD (pH = 7.4): -2.4353766
• Log P: 1.0027138
• Molar Refractivity: 83.7711 cm^3
• Polarizability: 32.32064 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds