2-[(4-methoxyphenyl)[2-oxo-2-(thiomorpholin-4-yl)ethyl]amino]acetic acid

• ChemBase ID: 36379
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: C(=O)(N1CCSCC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCSCC1)CC(=O)O
• InChI: InChI=1S/C15H20N2O4S/c1-21-13-4-2-12(3-5-13)17(11-15(19)20)10-14(18)16-6-8-22-9-7-16/h2-5H,6-11H2,1H3,(H,19,20)
• InChIKey: QEXTUJGEHKMQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)[2-oxo-2-(thiomorpholin-4-yl)ethyl]amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)[2-oxo-2-(thiomorpholin-4-yl)ethyl]amino]acetic acid
• Synonyms: [(4-Methoxyphenyl)(2-oxo-2-thiomorpholin-4-ylethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027669
• PubChem SID: 160999686
• PubChem CID: 25220053

CALCULATED PROPERTIES

• Acid pKa: 4.090159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5419845
• LogD (pH = 7.4): -2.2239459
• Log P: 0.8811533
• Molar Refractivity: 86.0947 cm^3
• Polarizability: 32.821674 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false