chempirical

(βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid

C24H20BrNO4CAS 220498-04-4466.33 g/mol

Open in Covalent MOL file
OHONHOOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C24H20BrNO4
Molar mass
466.33 g/mol
Exact mass
465.0576 Da
logP
5.71Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
220498-04-4
SMILES
O=C(O)C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
InChIKey
GVCLAQFMSVKNKH-JOCHJYFZSA-N
InChI
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1

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Names and synonyms

1 names
  • Benzenepropanoic acid, 4-bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)-

Work with (βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic 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)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270062-86-772 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-460 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid269398-87-059 % similar (3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid193954-27-758 % similar (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid270263-04-258 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid270596-49-158 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-458 % similar Fmoc-gly-oh29022-11-557 % similar

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

Same formula

3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-3

Elsewhere

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