ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate

• ChemBase ID: 133535
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: CCOC(=O)CNC(=O)C(CCSC)NC(=O)OCc1ccccc1
• Canonical SMILES: CSCCC(C(=O)NCC(=O)OCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O5S/c1-3-23-15(20)11-18-16(21)14(9-10-25-2)19-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: VQPZFTIBRWWHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate
• IUPAC Traditional name: ethyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)acetate
• Synonyms: Z-Met-Gly ethyl ester

Database IDs

• CAS Number: 27482-82-2
• MDL Number: MFCD00056284
• PubChem SID: 162227812; 24892648
• PubChem CID: 4228018

CALCULATED PROPERTIES

• Acid pKa: 12.340816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6327466
• LogD (pH = 7.4): 1.6327423
• Log P: 1.6327467
• Molar Refractivity: 95.5872 cm^3
• Polarizability: 37.569515 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C