(βS)-2-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid

C26H22N2O4CAS 270065-84-4426.47 g/mol

Open in Covalent MOL file
NOHONHOO
Carboxylic acidNitrile

Properties

Molecular formula
C26H22N2O4
Molar mass
426.47 g/mol
Exact mass
426.1580 Da
logP
4.69Crippen estimate
Polar surface area
102.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
Sin 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
270065-84-4
SMILES
N#Cc1ccccc1C[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
IIXHWVWQIRQSSX-IBGZPJMESA-N
InChI
InChI=1S/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1

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Names and synonyms

1 names
  • Benzenebutanoic acid, 2-cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)-

Work with (βS)-2-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]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

(βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-774 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-91-473 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid270596-49-173 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-470 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-(trifluoromethyl)benzenebutanoic acid270065-75-369 % similar (βR)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid269396-54-566 % similar (βS)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270063-49-566 % similar (βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-965 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-87-7 Fmoc-L-tryptophan35737-15-6 Fmoc-D-tryptophan86123-11-7

Elsewhere

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