3-(carbamoylamino)-2-methylpropanoic acid

• ChemBase ID: 126134
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: CC(CNC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)NCC(C(=O)O)C
• InChI: InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
• InChIKey: PHENTZNALBMCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-2-methylpropanoic acid
• IUPAC Systematic name: 3-(Carbamoylamino)-2-methylpropanoic acid
• IUPAC Traditional name: β-ureidoisobutyric acid
• Synonyms: Beta-Ureidoisobutyric acid

Database IDs

• CAS Number: 2905-86-4
• Beilstein Number: 1768736
• PubChem SID: 162220475
• PubChem CID: 160663
• CHEBI ID: 1670
• Chemspider ID: 141172
• KEGG ID: C05100
• MeSH Name: beta-ureidoisobutyric+acid
• Wikipedia Title: Beta-Ureidoisobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3229375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0852814
• LogD (pH = 7.4): -3.8283508
• Log P: -0.88217545
• Molar Refractivity: 33.3978 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true