(3R)-3-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase ID: 134818
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: CC(C)(C)OC(=O)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](CC(=O)OC(C)(C)C)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-15(21)10-13(9-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m1/s1
• InChIKey: ZWLHJIDBOFBLGR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC Traditional name: (3R)-3-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanoic acid
• Synonyms: Z-D-β-Glutamic acid 5-tert-butyl ester; Z-L-β-Glutamic acid 5-tert-butyl ester; Z-L-β-Homoaspartic acid 5-tert-butyl ester; Z-β-Glu(OtBu)-OH; Z-D-β-谷氨酸 5-叔丁酯; Z-L-β-谷氨酸 5-叔丁酯; Z-L-β-高天冬氨酸 5-叔丁酯

Database IDs

• CAS Number: 118247-88-4
• MDL Number: MFCD06201022
• PubChem SID: 162229094; 24889763
• PubChem CID: 14038643

CALCULATED PROPERTIES

• Acid pKa: 4.1880445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8967581
• LogD (pH = 7.4): -0.8147908
• Log P: 2.226765
• Molar Refractivity: 85.4117 cm^3
• Polarizability: 33.835133 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥94% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C17H23NO6