(4R)-5-(benzyloxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 106100
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(9-10-14(19)20)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: CVZUKWBYQQYBTF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-5-(benzyloxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (4R)-5-(benzyloxy)-4-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
• Synonyms: Boc-D-Glu-OBzl; N-tert-Butoxycarbonyl-D-glutamic acid 1-benzyl ester; N-Boc-D-glutamic acid 1-benzyl ester; N-α-t-BOC-D-GLUTAMIC ACID α-BENZYL ESTER; Boc-D-glutamic acid 1-benzyl ester; Boc-D-Glu-OBzl; N-Boc-D-谷氨酸α-苄酯; Boc-D-谷氨酸-1-苄酯

Database IDs

• CAS Number: 34404-30-3
• MDL Number: MFCD00038266
• Beilstein Number: 4154458
• PubChem SID: 24849086; 162092902
• PubChem CID: 7010515

CALCULATED PROPERTIES

• Acid pKa: 4.209147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.12057
• LogD (pH = 7.4): -0.5966098
• Log P: 2.4306026
• Molar Refractivity: 85.5424 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

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

Product Information

• Purity: ≥98.0% (TLC); 99%
• Empirical Formula (Hill Notation): C17H23NO6

DETAILS

Sigma Aldrich - 15106

Packaging
5 g in poly bottle