chempirical

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid

C26H22F3NO4CAS 269726-75-2469.46 g/mol

Open in Covalent MOL file
OHOFFFNHOO
Alkyl halideCarboxylic acid

Properties

Molecular formula
C26H22F3NO4
Molar mass
469.46 g/mol
Exact mass
469.1501 Da
logP
5.83Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
269726-75-2
SMILES
O=C(O)C[C@@H](Cc1cccc(C(F)(F)F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
SHSVTUCIAQWRSI-GOSISDBHSA-N
InChI
InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m1/s1

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Names and synonyms

1 names
  • Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)-, (βR)-

Work with (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)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

Similar compounds

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-474 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid269398-84-773 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-94-773 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine205526-28-972 % similar (βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-87-771 % similar (βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-767 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-866 % similar (βS)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270062-86-766 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-(trifluoromethyl)benzenebutanoic acid270065-75-3 (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid270065-78-6

Elsewhere

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