3-{[benzyl(methyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 269076
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(N(Cc1ccccc1)C)NCCC(=O)O
• Canonical SMILES: CN(C(=O)NCCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O3/c1-14(9-10-5-3-2-4-6-10)12(17)13-8-7-11(15)16/h2-6H,7-9H2,1H3,(H,13,17)(H,15,16)
• InChIKey: YRRJHZVYAZSBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[benzyl(methyl)carbamoyl]amino}propanoic acid
• Synonyms: 3-{[benzyl(methyl)carbamoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD10011914
• PubChem SID: 164324986
• PubChem CID: 28510551

CALCULATED PROPERTIES

• Acid pKa: 4.345829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43511298
• LogD (pH = 7.4): -2.182495
• Log P: 0.7466635
• Molar Refractivity: 63.2293 cm^3
• Polarizability: 24.258705 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%