(3S)-3-amino-3-carbamoylpropanoic acid

• ChemBase ID: 132216
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C([C@@H](C(=O)N)N)C(=O)O
• 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-/m0/s1
• InChIKey: PMLJIHNCYNOQEQ-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-carbamoylpropanoic acid
• IUPAC Traditional name: L-α-asparagine
• Synonyms: Isoasparagine; L-Aspartic acid amide

Database IDs

• CAS Number: 28057-52-5
• MDL Number: MFCD00056118
• PubChem SID: 162226493; 24890527
• PubChem CID: 7015702

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter