methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanoate

• ChemBase ID: 132746
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: CC(C)C(C(=O)NC(C)C(=O)OC)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H24N2O5/c1-11(2)14(15(20)18-12(3)16(21)23-4)19-17(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3,(H,18,20)(H,19,22)
• InChIKey: VSOOFDMWRZMGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanoate
• Synonyms: Z-Val-Ala methyl ester

Database IDs

• CAS Number: 4817-92-9
• MDL Number: MFCD00056261
• PubChem SID: 24892948; 162227023
• PubChem CID: 5073356

CALCULATED PROPERTIES

• Acid pKa: 12.232308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0807698
• LogD (pH = 7.4): 2.080764
• Log P: 2.0807698
• Molar Refractivity: 87.2394 cm^3
• Polarizability: 34.504353 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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