chempirical

(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid

C26H25NO4CAS 270062-91-4415.49 g/mol

Open in Covalent MOL file
OHONHOO
Carboxylic acid

Properties

Molecular formula
C26H25NO4
Molar mass
415.49 g/mol
Exact mass
415.1784 Da
Melting point
161–162 °C
logP
5.12Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
270062-91-4
SMILES
Cc1ccccc1C[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
YOSGJRFPFRIFNX-IBGZPJMESA-N
InChI
InChI=1S/C26H25NO4/c1-17-8-2-3-9-18(17)14-19(15-25(28)29)27-26(30)31-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1

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Names and synonyms

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

Work with (βS)-β-[[(9H-Fluoren-9-ylmethoxy)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

(βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-777 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid270596-49-175 % similar (βS)-2-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-84-473 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-473 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-(trifluoromethyl)benzenebutanoic acid270065-75-372 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-869 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-72-069 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methyl-D-phenylalanine352351-63-469 % similar

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

Same formula

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid269398-84-7 (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid269398-87-0 (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-94-7 (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-97-0

Elsewhere

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