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

• ChemBase ID: 39371
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: C(=O)(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H](NC(=O)OC(C)(C)C)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(9-14(19)20)10-15(21)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: FAFJSSKTLCNWRJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-5-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (3R)-5-(benzyloxy)-3-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
• Synonyms: Boc-L-β-glutamic acid 5-benzyl ester; Boc-L-β-homoaspartic acid 5-benzyl ester; Boc-β-Glu(OBzl)-OH; Boc-L-beta-homoaspartic acid gamma-benzyl ester; Boc-L-β-谷氨酸-5-苄酯; Boc-L-β-高门冬氨酸-5-苄酯

Database IDs

• CAS Number: 254101-10-5
• MDL Number: MFCD01862861
• Beilstein Number: 8430789
• PubChem SID: 24845554; 161002678
• PubChem CID: 2761513

CALCULATED PROPERTIES

• Acid pKa: 4.1880984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89680904
• LogD (pH = 7.4): -0.8147545
• Log P: 2.226765
• Molar Refractivity: 85.4117 cm^3
• Polarizability: 33.835136 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C17H23NO6