methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate

• ChemBase ID: 191938
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: N(C(=O)C(NC(=O)C)CCC(=O)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)CCC(C(=O)NC(=O)NCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C16H21N3O5/c1-11(20)18-13(8-9-14(21)24-2)15(22)19-16(23)17-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,18,20)(H2,17,19,22,23)
• InChIKey: ZHUAKOGBEVKLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[(benzylcarbamoyl)amino]-4-acetamido-5-oxopentanoate

Database IDs

• PubChem SID: 164247848
• PubChem CID: 3850566

CALCULATED PROPERTIES

• Acid pKa: 11.514118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17085254
• LogD (pH = 7.4): -0.17088474
• Log P: -0.17085202
• Molar Refractivity: 85.0747 cm^3
• Polarizability: 33.221264 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds