chempirical

(S)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic 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

Hazards

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

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

Weigh it out

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

Names and synonyms

5 names
  • (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid
  • 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 (S)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic 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.

(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid218608-83-4Enantiomer

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook