(2S)-2-[[(2S)-1-Ethoxy-1-oxopentan-2-yl]amino]propanoic acid

C₁₀H₁₉NO₄CAS 82834-12-6217.26 g/mol

Open in Covalent MOL file

Carboxylic acid Ester Secondary amine

Properties

Molecular formula: C₁₀H₁₉NO₄
Molar mass: 217.26 g/mol
Exact mass: 217.1314 Da
Melting point: 148 °C
logP: 0.78Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

H412 Harmful to aquatic life with long lasting effects88.2% of notifiers

Aggregated from 17 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number

82834-12-6

SMILES

CCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC

InChIKey

AUVAVXHAOCLQBF-YUMQZZPRSA-N

InChI

InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1

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Names and synonyms

3 names

N-[(1S)-1-Carboxyethyl]-L-norvaline 1-ethyl ester
L-Norvaline, N-[(1S)-1-carboxyethyl]-, 1-ethyl ester
L-Norvaline, N-(1-carboxyethyl)-, 1-ethyl ester, (S)-

Work with (2S)-2-[[(2S)-1-Ethoxy-1-oxopentan-2-yl]amino]propanoic 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-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-268 % similar Perindopril82834-16-061 % similar Perindopril erbumine107133-36-853 % similar Manzanate39255-32-849 % similar Enalapril75847-73-348 % similar Propylmalonic acid diethyl ester2163-48-648 % similar 1,3-Diethyl 2-(1-methylbutyl)propanedioate117-47-547 % similar Quinapril85441-61-846 % similar

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

Same formula

tert-Butyl 2-(hydroxymethyl)morpholine-4-carboxylate135065-69-9 (R)-N-Boc-2-hydroxymethylmorpholine135065-71-3 tert-Butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate135065-76-8 Boc-L-valine13734-41-3 Boc-N,2-dimethylalanine146000-39-7 tert-Butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate215917-99-0 Boc-D-valine22838-58-0 Boc-5-aminopentanoic acid27219-07-4

Elsewhere

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