3-[(benzylcarbamoyl)amino]propanoic acid

• ChemBase ID: 252638
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NCc1ccccc1)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)NCc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c14-10(15)6-7-12-11(16)13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)(H2,12,13,16)
• InChIKey: ZKXWPAGHEVGPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(benzylcarbamoyl)amino]propanoic acid
• Synonyms: 3-{[(benzylamino)carbonyl]amino}propanoic acid

Database IDs

• CAS Number: 71274-38-9
• MDL Number: MFCD08444452
• PubChem SID: 164308548
• PubChem CID: 16227348

CALCULATED PROPERTIES

• Acid pKa: 4.262834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7364218
• LogD (pH = 7.4): -2.4667487
• Log P: 0.5229874
• Molar Refractivity: 58.3326 cm^3
• Polarizability: 22.426565 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%