5-(Benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

HCID 295483

Notes Reactions

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Basic information

CAS: 117997-81-6
Standard SMILES: CC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)O
InChIKey: AJDUMMXHVCMISJ-UHFFFAOYSA-N
Molecular formula: C17H23NO6
Average molar mass: 337.4 g/mol
Monoisotopic mass: 337.15253745

Names & identifiers

Preferred name: 5-(Benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
English name: Boc-DL-Glu(OBzl)-OH
Molecular formula: C17H23NO6
Molecular weight: 337.37

Names & synonyms

117997-81-65-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid5-(benzyloxy)-2-(((tert-butoxy)carbonyl)amino)-5-oxopentanoic acidRefChem:530772874-551-8Boc-DL-Glu(Obzl)-OH5-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)-5-oxopentanoic acidBoc-DL-glutamic acid gamma-benzyl esterMFCD00798612Boc-L-Glutamic acid 5-benzylester2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid5-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)-5-oxopentanoic Acid; 5-(Benzyloxy)-N-(tert-butoxycarbonyl)-5-oxonorvaline;

Show more names

Boc-DL-glutamic acid γ-benzyl esterBoc-DL-glutamic acid γ-benzyl ester≥ 99% (TLC)Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) ester

Papain (Technical Grade)SCHEMBL2009896CHEMBL2403046AJDUMMXHVCMISJ-UHFFFAOYSA-Nboc-l-glutamic acid g-benzyl esterBDE-2625BLE-2103Boc-DL-glutamic acid g-benzyl ester

Database identifiers

CAS: 117997-81-6、13574-84-0
PubChem CID: 295483
ChEMBL: CHEMBL2403046
EC Number: 874-551-8
Nikkaji: J2.204.130D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 437

Physicochemical properties

Boiling point: 522.6 · 522.6±50.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 3.81 · 3.81±0.10(Predicted)
form: Solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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 · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesBoc-DL-Glu(OBzl)-OH is a reagent in the multicomponent approach for the discovery of pyrazin-2(1H)-ones as a novel class of A3AR antagonists. A3AR antagonists are promising drug candidates as neuroprotective agents as well as for the treatment of inflammation or glaucoma

Suppliers40 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

1 records

New reaction record

HRID 698580As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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