chempirical

(αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid

C11H19NO4CAS 155905-77-4229.28 g/mol

Open in Covalent MOL file
OONHOOH
Carboxylic acid

Properties

Molecular formula
C11H19NO4
Molar mass
229.28 g/mol
Exact mass
229.1314 Da
logP
1.97Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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
155905-77-4
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C1CCC1
InChIKey
OHDFGIXTRBDGRB-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1

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

Names and synonyms

3 names
  • Cyclobutaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
  • Cyclobutaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-
  • (2S)-2-[[(tert-Butoxy)carbonyl]amino]-2-cyclobutylacetic acid

Work with (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic 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

Similar compounds

N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-392 % similar Boc-L-valine13734-41-367 % similar N-tert-Butoxycarbonyl-L-threonine2592-18-963 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine55674-67-463 % similar tert-Butoxycarbonyl-L-isoleucine13139-16-763 % similar Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid222530-33-863 % similar (2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid13734-40-262 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine48068-25-360 % similar

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

Same formula

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6 (S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-7 Methyl cis-3-(boc-amino)C...142733-63-9 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-3

Elsewhere

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