CAS 53308-95-5 (2S)-2-(((tert-butoxy)carbonyl)amino)pentanoic acid (HCID 2733748)

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Basic information

CAS: 53308-95-5
Standard SMILES: CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: INWOAUUPYIXDHN-ZETCQYMHSA-N
Molecular formula: C10H19NO4
Average molar mass: 217.26 g/mol

Names & identifiers

Preferred name: (2S)-2-(((tert-butoxy)carbonyl)amino)pentanoic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
English name: Boc-Nva-OH
Molecular formula: C10H19NO4
Molecular weight: 217.26

Names & synonyms

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid(2S)-2-(((tert-butoxy)carbonyl)amino)pentanoic acidRefChem:398017893-659-6Boc-Nva-OHBoc-L-norvaline53308-95-5(2S)-2-[(tert-Butoxycarbonyl)amino]pentanoic acidMFCD00037268N-BOC-L-Norvaline(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid(2S)-2-(tert-butoxycarbonylamino)pentanoic acid

Show more names

Boc-NvalBoc-NVal-OHBOC-L-NVA-OHBOC-APE(2)-OHBOC-1-NORVALINEBoc-Nva-OH ,98%Boc-Nva-OH, 95%

(S)-2-((tert-Butoxycarbonyl)amino)pentanoic acidN-(tert-butoxycarbonyl)-L-norvalineBoc-norvaline(S)-2-[(tert-Butoxycarbonyl)amino]pentanoic acid(2S)-2-[(tert-butoxy)carbonylamino]pentanoic acid2-tert-Butoxycarbonylamino-pentanoiN-t-butoxycarbonyl norvalineSCHEMBL67061

Database identifiers

CAS: 53308-95-5
PubChem CID: 2733748

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

Melting point: 43 · 43-47 °C
Boiling point: 357.82 °C · 357.82°C (rough estimate)
Density: 1.1518 · 1.1518 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 4.02 · 4.02±0.20(Predicted)
form: powder to crystal
color: White to Light yellow
BRN: 3607582 · 3607582
Major Application: peptide synthesis
InChI: 1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey: INWOAUUPYIXDHN-ZETCQYMHSA-N
SMILES: CCC[C@H](NC(=O)OC(C)(C)C)C(O)=O
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06,GHS02

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 (50%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29241990
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS02
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H311-H315-H318-H225
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P361+P364-P303+P361+P353-P332+P313-P305+P351+P338+P310-P403+P235-P405