tert-butyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 146923
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C)(C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)15-8(13)7-12-9(14)16-11(4,5)6/h7H2,1-6H3,(H,12,14)
• InChIKey: ZDKFMHKWZATBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: tert-butyl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: Boc-glycine tert-butyl ester; Boc-Gly-OtBu; Boc-甘氨酸叔丁酯

Database IDs

• CAS Number: 111652-20-1
• MDL Number: MFCD00191866
• Beilstein Number: 5002580
• PubChem SID: 162241115; 24866485
• PubChem CID: 4097102

CALCULATED PROPERTIES

• Acid pKa: 13.6938095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5444756
• LogD (pH = 7.4): 1.5444753
• Log P: 1.5444756
• Molar Refractivity: 59.4511 cm^3
• Polarizability: 23.708559 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3COC(O)NHCH2CO2C(CH3)3

DETAILS

Sigma Aldrich - 423297

Packaging
5 g in glass bottle