2-({[(3-aminophenyl)carbamoyl]methyl}(methyl)amino)acetic acid

• ChemBase ID: 120791
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: C(=O)(Nc1cc(N)ccc1)CN(CC(=O)O)C
• Canonical SMILES: CN(CC(=O)O)CC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C11H15N3O3/c1-14(7-11(16)17)6-10(15)13-9-4-2-3-8(12)5-9/h2-5H,6-7,12H2,1H3,(H,13,15)(H,16,17)
• InChIKey: DRMAIBQXCGCOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-aminophenyl)carbamoyl]methyl}(methyl)amino)acetic acid
• IUPAC Traditional name: ({[(3-aminophenyl)carbamoyl]methyl}(methyl)amino)acetic acid
• Synonyms: 2-((2-((3-aminophenyl)amino)-2-oxoethyl)(methyl)amino)acetic acid

Database IDs

• PubChem SID: 162215144
• PubChem CID: 56723817

CALCULATED PROPERTIES

• Acid pKa: 2.2251248
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.389823
• LogD (pH = 7.4): -3.330355
• Log P: -2.418024
• Molar Refractivity: 65.135 cm^3
• Polarizability: 23.951946 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true