(3R)-3-amino-3-carbamoylpropanoic acid

• ChemBase ID: 277581
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(C(=O)O)[C@H](C(=O)N)N
• Canonical SMILES: OC(=O)C[C@H](C(=O)N)N
• InChI: InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1
• InChIKey: PMLJIHNCYNOQEQ-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-carbamoylpropanoic acid
• IUPAC Traditional name: D-α-asparagine
• Synonyms: (3R)-3-amino-3-carbamoylpropanoic acid

Database IDs

• MDL Number: MFCD00237411
• PubChem SID: 164333491
• PubChem CID: 6993155

CALCULATED PROPERTIES

• Acid pKa: 3.6044197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2930717
• LogD (pH = 7.4): -4.3172894
• Log P: -4.290784
• Molar Refractivity: 28.3549 cm^3
• Polarizability: 11.510928 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.512

Product Information

• Purity: 95%