2-[(diaminomethyl)(methyl)amino]acetic acid

• ChemBase ID: 2223
• Molecular Formular: C4H11N3O2
• Molecular Mass: 133.14904
• Monoisotopic Mass: 133.08512661
• SMILES: CN(CC(=O)O)C(N)N
• Canonical SMILES: NC(N(CC(=O)O)C)N
• InChI: InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
• InChIKey: YNHURFGTTODJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diaminomethyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(diaminomethyl)(methyl)amino]acetic acid
• Synonyms: (Diaminomethyl-Methyl-Amino)-Acetic Acid

Database IDs

• PubChem SID: 160965676; 46505043
• PubChem CID: 4635864

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.74177
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.231757
• LogD (pH = 7.4): -3.8250153
• Log P: -3.230222
• Molar Refractivity: 32.2112 cm^3
• Polarizability: 13.235513 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.77
• LOG S: 0.49
• Solubility (Water): 4.12e+02 g/l

DETAILS

DrugBank - DB02490

Drug information: experimental