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

• ChemBase ID: 103065
• 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-/m0/s1
• InChIKey: CVZUKWBYQQYBTF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30924-93-7
• MDL Number: MFCD00065568
• Beilstein Number: 2482076
• PubChem SID: 24892112; 162102893; 24849088
• PubChem CID: 153708

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C17H23NO6

DETAILS

MP Biomedicals - 02150492

Crystalline

Sigma Aldrich - B9003

Substrates
Substrate for Vitamin K-dependent carboxylation.