3-[(2-hydroxyethyl)amino]propanoic acid

• ChemBase ID: 262423
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: C(=O)(CCNCCO)O
• Canonical SMILES: OCCNCCC(=O)O
• InChI: InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)
• InChIKey: PPDDDJFBMYJHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]propanoic acid
• Synonyms: 3-[(2-hydroxyethyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00154406
• PubChem SID: 164318333
• PubChem CID: 222905

CALCULATED PROPERTIES

• Acid pKa: 3.6949906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6446815
• LogD (pH = 7.4): -3.6408281
• Log P: -3.6399152
• Molar Refractivity: 31.7697 cm^3
• Polarizability: 12.682326 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.311

Product Information

• Purity: 95%