2-(2-bromopropanamido)propanoic acid

• ChemBase ID: 85094
• Molecular Formular: C6H10BrNO3
• Molecular Mass: 224.0525
• Monoisotopic Mass: 222.98440519
• SMILES: N(C(=O)C(Br)C)C(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)C(Br)C
• InChI: InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: ADQOGAQFIJCUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromopropanamido)propanoic acid
• IUPAC Traditional name: 2-(2-bromopropanamido)propanoic acid
• Synonyms: 2-[(2-bromopropanoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00020394
• PubChem SID: 162072210
• PubChem CID: 97933

CALCULATED PROPERTIES

• Acid pKa: 3.0664597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.869901
• LogD (pH = 7.4): -2.9344273
• Log P: 0.5317386
• Molar Refractivity: 42.1717 cm^3
• Polarizability: 16.594685 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true