2-[phenyl({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 36359
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: N(CC(=O)NCc1sccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1cccs1
• InChI: InChI=1S/C15H16N2O3S/c18-14(16-9-13-7-4-8-21-13)10-17(11-15(19)20)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,18)(H,19,20)
• InChIKey: PETAKEHWIQQEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[phenyl({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [phenyl({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid
• Synonyms: [{2-Oxo-2-[(2-thienylmethyl)amino]ethyl}(phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027648
• PubChem SID: 160999666
• PubChem CID: 25220032

CALCULATED PROPERTIES

• Acid pKa: 4.567316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1117959
• LogD (pH = 7.4): -0.6624312
• Log P: 2.091344
• Molar Refractivity: 80.8772 cm^3
• Polarizability: 30.68058 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false