chempirical

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid

C16H23NO4CAS 270062-90-3293.36 g/mol

Open in Covalent MOL file
OHONHOO
Carboxylic acid

Properties

Molecular formula
C16H23NO4
Molar mass
293.36 g/mol
Exact mass
293.1627 Da
logP
3.11Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
270062-90-3
SMILES
Cc1ccccc1C[C@@H](CC(=O)O)N=C(O)OC(C)(C)C
InChIKey
USTHBHOCUVYEFP-ZDUSSCGKSA-N
InChI
InChI=1S/C16H23NO4/c1-11-7-5-6-8-12(11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1

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Names and synonyms

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

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic 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]-1-naphthalenebutanoic acid190190-49-975 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid218608-98-175 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid218608-99-275 % similar (βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-974 % similar (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-83-374 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-772 % similar N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-phenylalanine114873-05-166 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-965 % 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 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid218608-84-5 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-3 (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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