2-[(dimethylcarbamoyl)amino]acetic acid

• ChemBase ID: 37715
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C(=O)(NCC(=O)O)N(C)C
• Canonical SMILES: CN(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C5H10N2O3/c1-7(2)5(10)6-3-4(8)9/h3H2,1-2H3,(H,6,10)(H,8,9)
• InChIKey: NIOSHQZHBSRBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylcarbamoyl)amino]acetic acid
• IUPAC Traditional name: [(dimethylcarbamoyl)amino]acetic acid
• Synonyms: N-[(Dimethylamino)carbonyl]glycine

Database IDs

• CAS Number: 1060817-29-9
• MDL Number: MFCD11053949
• PubChem SID: 161001022
• PubChem CID: 23521295

CALCULATED PROPERTIES

• Acid pKa: 3.9596956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7630365
• LogD (pH = 7.4): -4.396552
• Log P: -1.2148224
• Molar Refractivity: 33.9173 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false