(2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid

C₁₃H₂₅NO₅CAS 13734-40-2275.34 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ether

Properties

Molecular formula: C₁₃H₂₅NO₅
Molar mass: 275.34 g/mol
Exact mass: 275.1733 Da
logP: 2.37Crippen estimate
Polar surface area: 88.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: R, Sin 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

13734-40-2

SMILES

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

InChIKey

LKRXXARJBFBMCE-BDAKNGLRSA-N

InChI

InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1

Weigh it out

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

Names and synonyms

4 names

N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-
Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-tert-butyl ester, L-
(2S,3R)-3-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]butanoic acid

Work with (2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid

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.

Boc-D-thr(tbu)-oh201217-86-9Enantiomer

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine48068-25-377 % similar Boc-L-valine13734-41-371 % similar N-tert-Butoxycarbonyl-L-threonine2592-18-968 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine55674-67-468 % similar tert-Butoxycarbonyl-L-isoleucine13139-16-763 % similar (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-462 % similar tert-Butoxycarbonylalanine15761-38-362 % similar Boc-D-alanine7764-95-662 % similar

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

Elsewhere

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