2-[(4-methoxyphenyl)({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)amino]acetic acid

• ChemBase ID: 36290
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N(CC(=O)NCCc1ncccc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H21N3O4/c1-25-16-7-5-15(6-8-16)21(13-18(23)24)12-17(22)20-11-9-14-4-2-3-10-19-14/h2-8,10H,9,11-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: PCFZGLDPLJJCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027579
• PubChem SID: 160999597
• PubChem CID: 25219964

CALCULATED PROPERTIES

• Acid pKa: 3.7656248
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5390673
• LogD (pH = 7.4): -2.0988421
• Log P: 0.17150612
• Molar Refractivity: 92.4708 cm^3
• Polarizability: 35.47685 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false