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

• ChemBase ID: 36332
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N(CC(=O)NCCc1ncccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccccn1
• InChI: InChI=1S/C17H19N3O3/c21-16(19-11-9-14-6-4-5-10-18-14)12-20(13-17(22)23)15-7-2-1-3-8-15/h1-8,10H,9,11-13H2,(H,19,21)(H,22,23)
• InChIKey: IMKACTCKUSDZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[phenyl({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)amino]acetic acid
• IUPAC Traditional name: [phenyl({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)amino]acetic acid
• Synonyms: [{2-Oxo-2-[(2-pyridin-2-ylethyl)amino]-ethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027621
• PubChem SID: 160999639
• PubChem CID: 25220005

CALCULATED PROPERTIES

• Acid pKa: 3.9205408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20972629
• LogD (pH = 7.4): -1.8410679
• Log P: 0.41894406
• Molar Refractivity: 86.0076 cm^3
• Polarizability: 32.943203 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false