(βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

C16H20N2O4CAS 270065-83-3304.35 g/mol

Open in Covalent MOL file
OONHOHON
Carboxylic acidNitrile

Properties

Molecular formula
C16H20N2O4
Molar mass
304.35 g/mol
Exact mass
304.1423 Da
logP
2.67Crippen estimate
Polar surface area
102.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
270065-83-3
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccccc1C#N
InChIKey
HBMUTHPYXNFHBB-ZDUSSCGKSA-N
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

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Names and synonyms

1 names
  • Benzenebutanoic acid, 2-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-

Work with (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic 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.

(βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-9Enantiomer

Similar compounds

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-374 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-90-374 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid190190-49-972 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-98-172 % similar (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-99-272 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-769 % similar (βS)-2-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-84-465 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid219297-11-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-tert-Butoxycarbonyl-L-tryptophan13139-14-5 1-(tert-Butoxycarbonyl)-L-tryptophan146645-63-8 (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-2 (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-5 (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-6 (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-89-9 tert-Butoxycarbonyl-D-tryptophan5241-64-5

Elsewhere

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