2-[(4-methoxyphenyl)({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 36317
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: N(CC(=O)NCc1sccc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1cccs1
• InChI: InChI=1S/C16H18N2O4S/c1-22-13-6-4-12(5-7-13)18(11-16(20)21)10-15(19)17-9-14-3-2-8-23-14/h2-8H,9-11H2,1H3,(H,17,19)(H,20,21)
• InChIKey: GSGNBEADOCLIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({[(thiophen-2-ylmethyl)carbamoyl]methyl})amino]acetic acid
• Synonyms: ((4-Methoxyphenyl){2-oxo-2-[(2-thienylmethyl)-amino]ethyl}amino)acetic acid

Database IDs

• MDL Number: MFCD12027606
• PubChem SID: 160999624
• PubChem CID: 25219991

CALCULATED PROPERTIES

• Acid pKa: 4.389195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7921112
• LogD (pH = 7.4): -0.96263576
• Log P: 1.933673
• Molar Refractivity: 87.3404 cm^3
• Polarizability: 33.22346 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false