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

• ChemBase ID: 36326
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N(CC(=O)NCC1OCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCC1CCCO1
• InChI: InChI=1S/C15H20N2O4/c18-14(16-9-13-7-4-8-21-13)10-17(11-15(19)20)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,18)(H,19,20)
• InChIKey: XWPPZCOBSONQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027615
• PubChem SID: 160999633
• PubChem CID: 25219999

CALCULATED PROPERTIES

• Acid pKa: 4.0750318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56501305
• LogD (pH = 7.4): -2.2418876
• Log P: 0.8725788
• Molar Refractivity: 77.6294 cm^3
• Polarizability: 29.771854 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false