Basic information
- CAS
30925-18-9- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1- InChIKey
LDRWTKQWSXGSTM-LBPRGKRZSA-N- Molecular formula
- C16H21NO6
- Average molar mass
- 323.34 g/mol
- Monoisotopic mass
- 323.13688739
Names & identifiers
- Preferred name
- (3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
- IUPAC
- (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
- English name
- Boc-L-aspartic acid 1-benzyl ester
- Molecular formula
- C16H21NO6
- Molecular weight
- 323.34
Names & synonyms
(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acidRefChem:401433685-355-5Boc-Asp-OBzl30925-18-9Boc-L-aspartic acid 1-benzyl esterMFCD00065563N-Boc-L-aspartic Acid 1-Benzyl Ester(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acidBOC-L-ASPARTIC ACID ALPHA-BENZYL ESTER(S)-2-(tert-Butoxycarbonylamino)succinic acid benzyl ester
Show more names
BOC-ASPARTIC ACID-OBZLBoc-Asp-OBzl >=98.0% (TLC)(Tert-Butoxy)Carbonyl Asp-OBzlBoc-L-aspartate 1-benzyl esterBOC-L-ASPARTIC ACID-BENZYL ESTERBoc-L-spartic acid 1-benzyl ester
N-(tert-Butoxycarbonyl)-L-aspartic Acid 1-Benzyl Ester(S)-4-(benzyloxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acidM03269Boc-L-aspartic acid a-benzyl esterBoc-L-Asp-OBzlL-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(phenylmethyl) ester1-Benzyl N-Boc-L-aspartate(3S)-3-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 423
Physicochemical properties
- Melting point
- 95 · 95-97°C
- Boiling point
- 504.3 · 504.3±50.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- refractive index
- -22.6 ° · -22.6 ° (C=1, MeOH)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in dichloromethane
- pka
- 4.09 · 4.09±0.19(Predicted)
- form
- Powder
- color
- White to off-white
- optical activity
- Consistent with structure
- BRN
- 2481680 · 2481680
- Major Application
- peptide synthesis
- InChI
- 1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
- InChIKey
- LDRWTKQWSXGSTM-LBPRGKRZSA-N
- SMILES
- CC(C)(C)OC(=O)N[C@@H](CC(O)=O)C(=O)OCc1ccccc1
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
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29242990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesN-Boc-L-aspartic acid 1-benzyl ester is used as a local anesthetic and also used in agrochemical, pharmaceutical and dyestuff field.
Upstream & downstream products
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Hangzhou Go Top Peptide Biotech0571-88211921 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
宁波亿诺化学品有限公司
Related reactions
15 records
Compound notes
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