3-[(3,4-dihydro-2H-pyrrol-5-yl)amino]propanoic acid

• ChemBase ID: 120845
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1=C(NCCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCNC1=NCCC1
• InChI: InChI=1S/C7H12N2O2/c10-7(11)3-5-9-6-2-1-4-8-6/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: INQNFMWNADKYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dihydro-2H-pyrrol-5-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(4,5-dihydro-3H-pyrrol-2-ylamino)propanoic acid
• Synonyms: 3-((3,4-dihydro-2H-pyrrol-5-yl)amino)propanoic acid

Database IDs

• PubChem SID: 162215198
• PubChem CID: 45588737

CALCULATED PROPERTIES

• Acid pKa: 4.015489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1736982
• LogD (pH = 7.4): -2.1622763
• Log P: -2.162243
• Molar Refractivity: 39.9957 cm^3
• Polarizability: 15.329303 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true