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Basic information
- CAS
13726-67-5- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O- InChIKey
KAJBMCZQVSQJDE-YFKPBYRVSA-N- Molecular formula
- C9H15NO6
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.0899372
Overview
Nalpha-(tert-butoxycarbonyl)-l-aspartic acid is an aspartic acid derivative.
Names & identifiers
- Preferred name
- N-(tert-butoxycarbonyl)-L-aspartic acid
- IUPAC
- (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
Names & synonyms
13726-67-5N-(tert-Butoxycarbonyl)-L-aspartic acidEINECS 237-294-7DTXSID301286262NSC 186910N-tert-Butoxycarbonyl-L-aspartic acidRefChem:828685DTXCID301716934237-294-7Boc-Asp-OHBoc-L-aspartic acidN-Boc-L-aspartic Acid
Show more names
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-Boc-L-Asp-OH(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acidMFCD00037279N-Boc aspartic acid(TERT-BUTOXYCARBONYL)-L-ASPARTIC ACIDCHEBI:191068tert-butyloxycarbonyl-L-aspartic acid
Database identifiers
- CAS
13726-67-5- PubChem CID
- 99718
- DTXSID
DTXSID301286262- ChEMBL
CHEMBL17509- ChEBI
CHEBI:191068- EC Number
- 237-294-7
- Nikkaji
- J278.016J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 293
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Related reactions
8 records
Compound notes
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