N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine

C₉H₁₇NO₅CAS 55674-67-4219.24 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₉H₁₇NO₅
Molar mass: 219.24 g/mol
Exact mass: 219.1107 Da
logP: 0.55Crippen estimate
Polar surface area: 99.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

55674-67-4

SMILES

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

InChIKey

LLHOYOCAAURYRL-NTSWFWBYSA-N

InChI

InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m0/s1

Weigh it out

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

Names and synonyms

4 names

D-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-
N-tert-Butoxycarbonyl-D-threonine
(2R,3S)-2-(tert-Butoxycarbonylamino)-3-hydroxybutanoic acid
(2R,3S)-2-(((tert-Butoxy)carbonyl)amino)-3-hydroxybutanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine

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.

N-tert-Butoxycarbonyl-L-threonine2592-18-9Enantiomer

Similar compounds

Boc-L-valine13734-41-373 % similar (2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid13734-40-268 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine48068-25-366 % similar tert-Butoxycarbonyl-L-isoleucine13139-16-764 % similar (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-463 % similar tert-Butoxycarbonylalanine15761-38-363 % similar Boc-D-alanine7764-95-663 % similar N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-362 % similar

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

Same formula

Boc-N-me-ser-oh101772-29-6 Boc-L-serine methyl ester2766-43-0 N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-2 Boc-ser(me)-oh51293-47-1 (+)-Pantothenic acid79-83-4 N-Boc-alpha-methyl-D-serine84311-18-2 N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-serine84311-19-3

Elsewhere

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