Basic information
- CAS
72086-72-7- Standard SMILES
COC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C- InChIKey
ZAYAFKXUQMTLPL-ZETCQYMHSA-N- Molecular formula
- C11H19NO6
- Average molar mass
- 261.27 g/mol
- Monoisotopic mass
- 261.12123733
Names & identifiers
- Preferred name
- (4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
- IUPAC
- (4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
- English name
- Boc-Glu-OMe
- Molecular formula
- C11H19NO6
- Molecular weight
- 261.27
Names & synonyms
(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid(4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acidRefChem:403391873-236-2BOC-GLU-OME72086-72-7(S)-4-((tert-Butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acidMFCD00076931Boc-L-glutamic acid a-methyl esterBocNH-Glu-OMe(4S)-4-(tert-butoxycarbonylamino)-5-methoxy-5-oxo-pentanoic acid(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Show more names
Boc-L-Glutamic Acid 5-Methyl EsterBOC-L-GLUTAMIC ACID METHYL ESTERBOC-GLUTAMIC ACID-OMEBOC-GLU-OME USP/EP/BP(Tert-Butoxy)Carbonyl Glu-OMeBoc-L-glutamicacida-methylesterBoc-L-glutamic acid 1-methyl esterBoc-L-glutamic acid α-methyl ester
AKOS030240852N-Boc-L-glutamic Acid alpha-Methyl Ester(S)-4-((tert-Butoxycarbonyl)amino)-5-methoxy-5-oxopentanoicacidBoc-L-Glu-Ome(S)-4-((tert-Butoxy(hydroxy)methylene)amino)-5-methoxy-5-oxopentanoic acidL-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-methyl esterN-(tert-N-Boc-L-glutamic Acid a-Methyl Ester
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 119 · 119-123℃
- Boiling point
- 428.4 · 428.4±40.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.48 · 4.48±0.10(Predicted)
- color
- Off-White to Light Yellow
- InChI
- InChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-7(9(15)17-4)5-6-8(13)14/h7H,5-6H2,1-4H3,(H,12,16)(H,13,14)/t7-/m0/s1
- InChIKey
- ZAYAFKXUQMTLPL-ZETCQYMHSA-N
- SMILES
- C(OC)(=O)[C@H](CCC(O)=O)NC(OC(C)(C)C)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (33.3%): 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 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 CategoriesAcute Tox. 4 (33.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesN-Boc-L-glutamic Acid α-Methyl Ester is a glutamate derivative that undergoes vitamin K-dependent carboxylation in liver microsomes.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江苏吉泰肽业科技有限公司051580855088 18762539991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
重庆禾栩科技有限公司19912419763 · [email protected]
江苏生康迈翔科技有限公司
Related reactions
6 records
Compound notes
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