2-({[(morpholin-4-yl)carbamoyl]methyl}(phenyl)amino)acetic acid

• ChemBase ID: 36339
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: C(=O)(NN1CCOCC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(NN1CCOCC1)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C14H19N3O4/c18-13(15-17-6-8-21-9-7-17)10-16(11-14(19)20)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,18)(H,19,20)
• InChIKey: BJZKMEIFROEPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(morpholin-4-yl)carbamoyl]methyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({[(morpholin-4-yl)carbamoyl]methyl}(phenyl)amino)acetic acid
• Synonyms: [[2-(Morpholin-4-ylamino)-2-oxoethyl](phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027628
• PubChem SID: 160999646
• PubChem CID: 25220012

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3912252
• LogD (pH = 7.4): -3.118354
• Log P: -0.11889232
• Molar Refractivity: 76.6459 cm^3
• Polarizability: 29.374771 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.249144

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false