2-{[2-oxo-2-(thiomorpholin-4-yl)ethyl](phenyl)amino}acetic acid

• ChemBase ID: 36414
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: C(=O)(N1CCSCC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C14H18N2O3S/c17-13(15-6-8-20-9-7-15)10-16(11-14(18)19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
• InChIKey: LRSGGWQKXXYYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(thiomorpholin-4-yl)ethyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[2-oxo-2-(thiomorpholin-4-yl)ethyl](phenyl)amino}acetic acid
• Synonyms: [(2-Oxo-2-thiomorpholin-4-ylethyl)(phenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD12027704
• PubChem SID: 160999721
• PubChem CID: 25220089

CALCULATED PROPERTIES

• Acid pKa: 4.3070335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17913821
• LogD (pH = 7.4): -1.9190367
• Log P: 1.0388246
• Molar Refractivity: 79.6315 cm^3
• Polarizability: 30.281782 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false