2-(carbamoylamino)-3-hydroxypropanoic acid

• ChemBase ID: 235588
• Molecular Formular: C4H8N2O4
• Molecular Mass: 148.11732
• Monoisotopic Mass: 148.04840675
• SMILES: C(NC(=O)N)(C(=O)O)CO
• Canonical SMILES: OCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C4H8N2O4/c5-4(10)6-2(1-7)3(8)9/h2,7H,1H2,(H,8,9)(H3,5,6,10)
• InChIKey: UQLRMDQICPNIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-3-hydroxypropanoic acid
• Synonyms: 2-[(aminocarbonyl)amino]-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD03764433
• PubChem SID: 164291498
• PubChem CID: 3687740

CALCULATED PROPERTIES

• Acid pKa: 3.512076
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.1203823
• LogD (pH = 7.4): -5.512064
• Log P: -2.1403203
• Molar Refractivity: 30.1615 cm^3
• Polarizability: 11.891896 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.965

Product Information

• Purity: 95%