2-amino-N-(2-carbamoylethyl)-3-phenylpropanamide

• ChemBase ID: 238089
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCC(=O)N
• Canonical SMILES: NC(C(=O)NCCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C12H17N3O2/c13-10(8-9-4-2-1-3-5-9)12(17)15-7-6-11(14)16/h1-5,10H,6-8,13H2,(H2,14,16)(H,15,17)
• InChIKey: NUHUJHCYLOSVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-carbamoylethyl)-3-phenylpropanamide
• IUPAC Traditional name: 2-amino-N-(2-carbamoylethyl)-3-phenylpropanamide
• Synonyms: 2-amino-N-(2-carbamoylethyl)-3-phenylpropanamide

Database IDs

• MDL Number: MFCD12433416
• PubChem SID: 164293999
• PubChem CID: 43553639

CALCULATED PROPERTIES

• Acid pKa: 15.497476
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9946556
• LogD (pH = 7.4): -1.3008845
• Log P: -0.5975981
• Molar Refractivity: 64.4414 cm^3
• Polarizability: 25.323357 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%