CAS 124655-17-0 (2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid (HCID 7005057)

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Basic information

CAS: 124655-17-0
Standard SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIKey: LRFZIPCTFBPFLX-ZETCQYMHSA-N
Molecular formula: C11H21NO4
Average molar mass: 231.29 g/mol
Monoisotopic mass: 231.14705815

Names & identifiers

Preferred name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
IUPAC: (2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
English name: Boc-D-alpha-t-butylglycine
Molecular formula: C11H21NO4
Molecular weight: 231.29

Names & synonyms

(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid(2R)-2-(((tert-butoxy)carbonyl)amino)-3,3-dimethylbutanoic acidRefChem:396928676-419-3124655-17-0boc-d-tert-leucineN-Boc-D-tert-leucineboc-d-tle-oh(R)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid(r)-n-(tert-butoxycarbonyl)-tert-leucineN-(tert-Butoxycarbonyl)-D-tert-leucineD-Valine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-

Show more names

Boc-D-Tle-0HBoc-D-TleBoc-D-t-LeuBOC-TBU-D-GLY-OHBOC-D-(TBU)GLY-OHBOC-D- Tert-Leu-OHBOC-D-T-BUTYLGLYCINE

MFCD00065575(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid(2R)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoic acidN-Boc-D-tert-butylglycineBOC-D-ALPHA-T-BUTYLGLYCINEN-(tert-butoxycarbonyl)-3-methyl-D-valine(R)-N-Boc-2-amino-3,3-dimethylbutyric acidN-{[(1,1-dimethylethyl)oxy]carbonyl}-3-methyl-D-valine

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 273

Physicochemical properties

Melting point: 118 · 118-121°C
Boiling point: 350 · 350.0±25.0 °C(Predicted)
Density: 1.063 · 1.063±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: slightly sol. in Methanol
pka: 4.03 · 4.03±0.10(Predicted)
form: Solid
color: White to Almost white
optical activity: Consistent with structure
InChI: InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKey: LRFZIPCTFBPFLX-ZETCQYMHSA-N
SMILES: C(O)(=O)[C@@H](C(C)(C)C)NC(OC(C)(C)C)=O
CAS DataBase Reference: 124655 · 124655-17-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Chemistry & industry

Applications · 1 item

UsesN-Boc-D-tert-leucine is a protected form of D-tert-leucine, and is used in the synthesis of primary amino acid derivatives (e.g. Desacetyl Desmethyl Lacosamide [D288325]) that possess anticonvulsant and neuropathic pain protection properties.