Boc-D-alanine

C₈H₁₅NO₄CAS 7764-95-6189.21 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: 80–82 °C
logP: 1.19Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation60% of notifiers
H319 Causes serious eye irritation60% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7764-95-6

SMILES

C[C@@H](N=C(O)OC(C)(C)C)C(=O)O

InChIKey

QVHJQCGUWFKTSE-RXMQYKEDSA-N

InChI

InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1

Weigh it out

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

Names and synonyms

15 names · show all

D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-
Alanine, N-carboxy-, N-tert-butyl ester, D-
N-[(1,1-Dimethylethoxy)carbonyl]-D-alanine
N-tert-Butoxycarbonyl-D-alanine
N-(tert-Butyloxycarbonyl)-D-alanine
N-tert-BOC-(R)-alanine
N-BOC-D-alanine
(2R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid
(R)-2-tert-Butoxycarbonylaminopropionic acid
2R-tert-Butoxycarbonylaminopropionic acid
(2R)-2-(tert-Butoxycarbonylamino)propionic acid
(R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid
(2R)-2-[[(tert-Butoxy)carbonyl]amino]propanoic acid
(R)-2-((tert-Butoxycarbonyl)amino)propanoic acid
(2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid

Work with Boc-D-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

tert-Butoxycarbonylalanine15761-38-3Enantiomer Boc-dl-alanine3744-87-4Stereo not defined

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanine27317-69-785 % similar Boc-L-valine13734-41-367 % similar N-tert-Butoxycarbonyl-L-tert-leucine62965-35-964 % similar N-tert-Butoxycarbonyl-L-threonine2592-18-963 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine55674-67-463 % similar Boc-L-leucine13139-15-662 % similar (2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid13734-40-262 % similar tert-Butoxycarbonyl-D-leucine16937-99-862 % similar

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

Same formula

[(tert-Butoxycarbonyl)(methyl)amino]acetic acid13734-36-6 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-β-alanine3303-84-2

Elsewhere

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