CAS 521286-38-4 2-(((Tert-butoxy)carbonyl)amino)pentanoic acid (HCID 302433)

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Basic information

CAS: 521286-38-4
Standard SMILES: CCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIKey: INWOAUUPYIXDHN-UHFFFAOYSA-N
Molecular formula: C10H19NO4
Average molar mass: 217.26 g/mol
Monoisotopic mass: 217.13140809

Names & identifiers

Preferred name: 2-(((Tert-butoxy)carbonyl)amino)pentanoic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
English name: rac-Boc Norvaline
Molecular formula: C10H19NO4
Molecular weight: 217.26

Names & synonyms

2-([(TERT-BUTOXY)CARBONYL]AMINO)PENTANOIC ACID2-{[(tert-butoxy)carbonyl]amino}pentanoic acid2-(((Tert-butoxy)carbonyl)amino)pentanoic acidRefChem:447189818-447-2521286-38-4rac-Boc Norvaline2-(Boc-amino)pentanoic Acid2-((tert-Butoxycarbonyl)amino)pentanoic acidMFCD00270725Boc-D-2-aminovaleric acidBoc-DL-norvaline

Show more names

rac Boc-norvalineValine Impurity 382-tert-ButoxycarbonylaMinopentanoic AcidN-[(1,1-DiMethylethoxy)carbonyl]norvalineNorvaline,N-[(1,1-dimethylethoxy)carbonyl]-(9CI)2-([(TERT-BUTOXY)CARBONYL]AMINO)PENTANOIC ACID(WXG01935)

2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acidN-Boc-aminovaleric acid2-tert-Butoxycarbonylamino-pentanoic acid2-(tert-Butoxycarbonylamino)pentanoic acidNorvaline, N-[(1,1-dimethylethoxy)carbonyl]-STR078982-[(tert-butoxycarbonyl)amino]pentanoic acid2-tert-Bu

Database identifiers

CAS: 521286-38-4、53308-95-5、57521-85-4

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 232

Physicochemical properties

Boiling point: 348.3 · 348.3±25.0 °C(Predicted)
Density: 1.081 · 1.081±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.02 · 4.02±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Usesrac-Boc Norvaline is used in the preparation of 4-phenylpiperidine-substituted amino acid derivatives, particularly Valine amides, as modulators of chemokine receptor activity and their use in the treatment of inflammatory and autoimmune diseases.