2-[(2-acetamidoethyl)amino]propanoic acid hydrochloride

• ChemBase ID: 248972
• Molecular Formular: C7H15ClN2O3
• Molecular Mass: 210.6586
• Monoisotopic Mass: 210.07712003
• SMILES: C(=O)(C(NCCNC(=O)C)C)O.Cl
• Canonical SMILES: CC(=O)NCCNC(C(=O)O)C.Cl
• InChI: InChI=1S/C7H14N2O3.ClH/c1-5(7(11)12)8-3-4-9-6(2)10;/h5,8H,3-4H2,1-2H3,(H,9,10)(H,11,12);1H
• InChIKey: GLGCZVGRHYMTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-acetamidoethyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 2-[(2-acetamidoethyl)amino]propanoic acid hydrochloride
• Synonyms: 2-[(2-acetamidoethyl)amino]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164304882
• PubChem CID: 71758627

CALCULATED PROPERTIES

• Acid pKa: 1.9196677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.595314
• LogD (pH = 7.4): -3.597258
• Log P: -3.5953057
• Molar Refractivity: 42.6655 cm^3
• Polarizability: 16.951561 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.395

Product Information

• Purity: 95%