2-(carbamoylamino)-2-methylpropanoic acid

• ChemBase ID: 155350
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: CC(C)(C(=O)O)NC(=O)N
• Canonical SMILES: NC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C5H10N2O3/c1-5(2,3(8)9)7-4(6)10/h1-2H3,(H,8,9)(H3,6,7,10)
• InChIKey: FMXWPTBQTITILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-2-methylpropanoic acid
• Synonyms: N-Carbamyl-α-aminoisobutyric acid

Database IDs

• CAS Number: 38605-63-9
• MDL Number: MFCD00057649
• PubChem SID: 162249488; 24892569
• PubChem CID: 4155322

CALCULATED PROPERTIES

• Acid pKa: 3.8681564
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2970464
• LogD (pH = 7.4): -3.890396
• Log P: -0.66064435
• Molar Refractivity: 33.3311 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C5H10N2O3