(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid

C16H23NO4CAS 218608-83-4293.36 g/mol

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OOHNOHO
Carboxylic acid

Properties

Molecular formula
C16H23NO4
Molar mass
293.36 g/mol
Exact mass
293.1627 Da
logP
3.19Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin 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
218608-83-4
SMILES
CC(C)(C)OC(O)=N[C@H](CCc1ccccc1)CC(=O)O
InChIKey
MYWZFJXOLAXENE-CYBMUJFWSA-N
InChI
InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1

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

Names and synonyms

4 names
  • (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid
  • Benzenepentanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
  • (3R)-3-[[(tert-Butoxy)carbonyl]amino]-5-phenylpentanoic acid
  • (R)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoicacid

Work with (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic 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.

(S)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic acid218608-84-5Enantiomer

Similar compounds

(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-780 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-865 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid219297-11-765 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-565 % similar (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-264 % similar (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-664 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid190190-49-963 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-98-163 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-3 Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-6 Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-8 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-90-3 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-6 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-9

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