N-(tert-Butoxycarbonyl)-L-(3-~13~C)aspartic acid
Basic information
- CAS
286460-64-8- Standard SMILES
CC(C)(C)OC(=O)N[C@@H]([13CH2]C(=O)O)C(=O)O- InChIKey
KAJBMCZQVSQJDE-RGUYRYBTSA-N- Molecular formula
- C9H15NO6
- Average molar mass
- 234.21 g/mol
- Monoisotopic mass
- 234.09329203
Names & identifiers
- Preferred name
- N-(tert-Butoxycarbonyl)-L-(3-~13~C)aspartic acid
- IUPAC
- (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino](313C)butanedioic acid
- English name
- L-Aspartic Acid-13C, N-Boc
- Molecular formula
- C9H15NO6
- Molecular weight
- 234.21
Names & synonyms
286460-64-8N-(tert-Butoxycarbonyl)-L-(3-~13~C)aspartic acidDTXSID10745697RefChem:362924DTXCID40696441Boc-Asp-OH-3-13C(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino](313C)butanedioic acidN-(tert-Butoxycarbonyl)-L-aspartic acid-3-13CL-Aspartic acid-3-13C, N-t-Boc derivativeBoc-Asp-OH-3-13C, 99 atom % 13CL-Aspartic Acid-13C, N-BocL-Aspartic-3-13C acid, N-[(1,1-dimethylethoxy)carbonyl]-
Database identifiers
- CAS
286460-64-8- PubChem CID
- 71308908
- DTXSID
DTXSID10745697- EC Number
- 693-499-5
Properties
Computed structural properties
- 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
Physicochemical properties
- Melting point
- 116 · 116-118°C (lit.)
- Density
- 1.302 · 1.302±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- form
- solid
- optical activity
- 20 · [α]20/D -7.3°, c =2 in DMF
- Major Application
- peptide synthesis
- InChI
- 1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1/i4+1
- InChIKey
- KAJBMCZQVSQJDE-RGUYRYBTSA-N
- SMILES
- CC(C)(C)OC(=O)N[C@@H]([13CH2]C(O)=O)C(O)=O
- UNSPSC Code
- 12352108 · 12352108
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Usespeptide synthesis
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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