3-(N-benzylacetamido)propanoic acid

• ChemBase ID: 268075
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)C)(CCC(=O)O)Cc1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-10(14)13(8-7-12(15)16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16)
• InChIKey: IHCHOLAAQUZREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11937417
• PubChem SID: 164323985
• PubChem CID: 39244626

CALCULATED PROPERTIES

• Acid pKa: 4.531513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15511736
• LogD (pH = 7.4): -1.9267944
• Log P: 0.856533
• Molar Refractivity: 59.6559 cm^3
• Polarizability: 23.108238 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%