Boc-β-alanine

C₈H₁₅NO₄CAS 3303-84-2189.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₁₅NO₄
Molar mass: 189.21 g/mol
Exact mass: 189.1001 Da
Melting point: 76–77 °C
logP: 1.19Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage16.7% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation41.7% of notifiers
H335 May cause respiratory irritation41.7% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

3303-84-2

SMILES

CC(C)(C)OC(O)=NCCC(=O)O

InChIKey

WCFJUSRQHZPVKY-UHFFFAOYSA-N

InChI

InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all

β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-
β-Alanine, N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-β-alanine
N-(t-Butoxycarbonyl)-β-alanine
N-[(t-Butyloxy)carbonyl]-β-alanine
N-tert-Butoxycarbonyl-β-alanine
N-(tert-Butyloxycarbonyl)-β-alanine
3-(tert-Butoxycarbonylamino)propionic acid
N-(tert-Butoxycarbonyl)-3-aminopropionic acid
BOC-3-aminopropanoic acid
N-Boc-β-alanine
3-(tert-Butoxycarbonylamino)propanoic acid
Boc-3-aminopropionic acid
3-[N-(tert-Butoxycarbonyl)amino]propionic acid
N-tert-Butoxycarbonyl-3-aminopropanoic acid
N-Boc-3-aminopropanoic acid
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid
N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine

Work with Boc-β-alanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-[(tert-Butoxycarbonyl)amino]hexanoic acid6404-29-177 % similar Polyethylene glycol 2-(tert-butoxycarbonylamino)ethyl 2-carboxylethyl ether187848-68-673 % similar 1-(1,1-Dimethylethyl) 5,8,11,14-tetraoxa-2-azaheptadecanedioate756525-91-473 % similar N-(tert-Butoxycarbonyl)glycine4530-20-570 % similar N-Boc-ethylenediamine57260-73-862 % similar N-[(1,1-Dimethylethoxy)carbonyl]glycine 1,1-dimethylethyl ester111652-20-156 % similar N-(tert-Butoxycarbonyl)-L-glutamic acid 1-tert-butyl ester24277-39-255 % similar Mono-tert-butyl succinate15026-17-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

[(tert-Butoxycarbonyl)(methyl)amino]acetic acid13734-36-6 tert-Butoxycarbonylalanine15761-38-3 N-(Methoxycarbonyl)-3-methyl-L-valine162537-11-3 Dl-alpha-aminosuberic acid19641-59-9 4-tert-Butyl hydrogen L-aspartate3057-74-7 Boc-glycine methyl ester31954-27-5 Boc-dl-alanine3744-87-4 H-Asp-otbu4125-93-3

Elsewhere

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