3-(3-aminopropanamido)propanoic acid

• ChemBase ID: 119621
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(CCN)NCCC(=O)O
• Canonical SMILES: NCCC(=O)NCCC(=O)O
• InChI: InChI=1S/C6H12N2O3/c7-3-1-5(9)8-4-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
• InChIKey: DWCSTCCKNZMDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropanamido)propanoic acid
• IUPAC Traditional name: 3-(3-aminopropanamido)propanoic acid
• Synonyms: 3-(3-aminopropanamido)propanoic acid

Database IDs

• PubChem SID: 162107697
• PubChem CID: 263465

CALCULATED PROPERTIES

• Acid pKa: 4.1804333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0573287
• LogD (pH = 7.4): -4.048308
• Log P: -4.0440345
• Molar Refractivity: 38.2057 cm^3
• Polarizability: 15.131784 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds