asparagyl(tert-butoxy)phenylalanyl

• ChemBase ID: 186228
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N(C(C(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C(N)CC(=O)N
• Canonical SMILES: NC(=O)CC(C(=O)NC(C(=O)OC(C)(C)C)Cc1ccccc1)N
• InChI: InChI=1S/C17H25N3O4/c1-17(2,3)24-16(23)13(9-11-7-5-4-6-8-11)20-15(22)12(18)10-14(19)21/h4-8,12-13H,9-10,18H2,1-3H3,(H2,19,21)(H,20,22)
• InChIKey: BPSWLWCASKMLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: asparagyl(tert-butoxy)phenylalanyl
• IUPAC Traditional name: asparagyl(tert-butoxy)phenylalanyl

Database IDs

• PubChem SID: 164242138
• PubChem CID: 4366627

CALCULATED PROPERTIES

• Acid pKa: 12.359165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.532403
• LogD (pH = 7.4): 0.017774822
• Log P: 0.29219523
• Molar Refractivity: 88.846 cm^3
• Polarizability: 35.31654 Å^3
• Polar Surface Area: 124.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds