2-(2-aminopropanamido)-3-carbamoylpropanoic acid

• ChemBase ID: 221131
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: C(=O)(NC(CC(=O)N)C(=O)O)C(N)C
• Canonical SMILES: NC(=O)CC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)
• InChIKey: CCUAQNUWXLYFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-3-carbamoylpropanoic acid

Database IDs

• PubChem SID: 164277041
• PubChem CID: 259612

CALCULATED PROPERTIES

• Acid pKa: 3.4760342
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.8295226
• LogD (pH = 7.4): -4.865687
• Log P: -4.82835
• Molar Refractivity: 45.6523 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds