chempirical

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid

C16H23NO4CAS 218608-84-5293.36 g/mol

Open in Covalent MOL file
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
Sin SMILES atom order

Identifiers

CAS number
218608-84-5
SMILES
CC(C)(C)OC(O)=N[C@@H](CCc1ccccc1)CC(=O)O
InChIKey
MYWZFJXOLAXENE-ZDUSSCGKSA-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-/m0/s1

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

Names and synonyms

4 names
  • Benzenepentanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
  • (3S)-3-[(tert-Butoxycarbonyl)amino]-5-phenylvaleric acid
  • (S)-3-(Boc-amino)-5-phenylpentanoic acid
  • (3S)-3-[[(tert-Butoxy)carbonyl]amino]-5-phenylpentanoic acid

Work with (βS)-β-[[(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

Similar compounds

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic 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 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic 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]benzenepentanoic acid218608-83-4 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-3 (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

Elsewhere

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