(αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid

C₁₅H₁₇N₃O₅CAS 63422-71-9319.32 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₁₅H₁₇N₃O₅
Molar mass: 319.32 g/mol
Exact mass: 319.1168 Da
logP: 0.42Crippen estimate
Polar surface area: 110.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.3% of notifiers

Aggregated from 43 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

63422-71-9

SMILES

CCN1CCN(C(O)=N[C@@H](C(=O)O)c2ccccc2)C(=O)C1=O

InChIKey

JQEHQELQPPKXRR-LLVKDONJSA-N

InChI

InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1

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Names and synonyms

4 names

Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-, (αR)-
Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-, (R)-
(R)-2-(4-Ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetic acid
(2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-phenylacetic acid

Work with (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic 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

(R)-(-)-Alpha-(((4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)-4-hydroxybenzeneacetic acid62893-24-782 % similar Piperacillin61477-96-161 % similar N-Acetyl-DL-phenylglycine15962-46-647 % similar (alphaR)-alpha-((Methoxycarbonyl)amino)benzeneacetic acid50890-96-544 % similar (R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid17609-52-842 % similar 4-Ethyl-2,3-dioxopiperazinecarbonyl chloride59703-00-341 % similar Cefoperazone62893-19-040 % similar Azlocillin37091-66-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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