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

• ChemBase ID: 70246
• Molecular Formular: C14H25NO6
• Molecular Mass: 303.3514
• Monoisotopic Mass: 303.16818753
• SMILES: C(=O)(CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO6/c1-13(2,3)20-11(18)9(7-8-10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-/m0/s1
• InChIKey: YMOYURYWGUWMFM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-5-(tert-butoxy)-4-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
• Synonyms: Boc-Glu-OtBu; Boc-L-glutamic acid 1-tert-butyl ester; Boc-Glu-OtBu

Database IDs

• CAS Number: 24277-39-2
• MDL Number: MFCD00038273
• Beilstein Number: 3653769
• PubChem SID: 24849091; 24891656; 162035969
• PubChem CID: 6993444

CALCULATED PROPERTIES

• Acid pKa: 4.451002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6753655
• LogD (pH = 7.4): -1.0880824
• Log P: 1.760089
• Molar Refractivity: 74.7354 cm^3
• Polarizability: 29.820028 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C14H25NO6