ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 83361
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N(C(=O)NCCCl)C(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: ClCCNC(=O)NC(C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C14H19ClN2O3/c1-2-20-13(18)12(17-14(19)16-9-8-15)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,16,17,19)
• InChIKey: LTBLKYRYYAGMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate
• Synonyms: ethyl 2-({[(2-chloroethyl)amino]carbonyl}amino)-3-phenylpropanoate

Database IDs

• MDL Number: MFCD00099351
• PubChem SID: 162070479
• PubChem CID: 2780169

CALCULATED PROPERTIES

• Acid pKa: 13.786616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.953784
• LogD (pH = 7.4): 1.9537839
• Log P: 1.953784
• Molar Refractivity: 76.9945 cm^3
• Polarizability: 30.037134 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true