CAS 13574-13-5 L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester (HCID 83589)

Names & identifiers

Preferred name: L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
English name: Boc-L-Glutamic acid 5-benzylester
Molecular formula: C17H23NO6
Molecular weight: 337.37

Names & synonyms

L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) esterEINECS 237-007-5DTXSID40883495L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) esterN-((1,1-Dimethylethoxy)carbonyl)-L-glutamic acid, 5-(phenylmethyl) ester5-Benzyl N-((1,1-dimethylethoxy)carbonyl)-L-glutamate5-Benzyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate5-(Phenylmethyl) hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamateN-[(1,1-Dimethylethoxy)carbonyl]-L-glutamic acid, 5-(phenylmethyl) esterRefChem:796305DTXCID201023023

Show more names

(S)-5-(benzyloxy)-2-((tert-butoxycarbonyl)aMino)-5-oxopentanoic acidBOC-L-GLU(OBZL)-OHBoc-Glu(Bzl)-OHBOC-CLU(OBZL)-OHBOC-L-GLU(BZL)-OHBoc-Glu(Obzl)-OH ,98%BOC-GLUTAMIC ACID(OBZL)-OHBOC-L-GLUTAMIC ACID (OBZL)

237-007-5Boc-Glu(OBzl)-OH13574-13-5Boc-L-glutamic acid 5-benzyl esterMFCD00065569Boc-L-Glutamic acid 5-benzylester5-Benzyl N-(tert-Butoxycarbonyl)-L-glutamate5-Benzyl N-Boc-L-glutamate

Database identifiers

CAS: 13574-13-5
PubChem CID: 83589
DTXSID: DTXSID40883495
UNII: B2P5A7TY2H
EC Number: 237-007-5
Nikkaji: J239.028K

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

Melting point: 69 · 69-71 °C
alpha: -16 · -16 º (c=2, DMF)
Boiling point: 473.68 °C · 473.68°C (rough estimate)
Density: 1.1452 · 1.1452 (rough estimate)
refractive index: -16.5 ° · -16.5 ° (C=2, DMF)
storage temp.: 2 · 2-8°C
solubility: Soluble in N,N- Dimethyl formamide.
pka: 3.81 · 3.81±0.10(Predicted)
form: powder to crystal
color: White to Almost white
optical activity: 20 · [α]20/D 5.5±0.5°, c = 1% in acetic acid
BRN: 2226572 · 2226572
Sequence: Boc-Glu(OBzl)
Major Application: peptide synthesis
InChI: 1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKey: AJDUMMXHVCMISJ-ZDUSSCGKSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(O)=O
CAS DataBase Reference: 13574 · 13574-13-5(CAS DataBase Reference)
EPA Substance Registry System: L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) ester (13574-13-5)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
CAS Number Unlabeled: 56 · 56-86-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 6 items

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]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)；Eye Irrit. 2 (33.3%)；STOT SE 3 (33.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29242990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P