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

C₂₄H₂₀BrNO₄CAS 220498-04-4466.33 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fmoc-(S)-3-amino-3-(4-bromo-phenyl)-propionic acid220497-68-7Enantiomer

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

(S)-N-Fmoc-4-bromophenylalanine198561-04-5 Fmoc-L-2-bromophenylalanine220497-47-2 3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-3 Fmoc-D-2-bromophenylalanine220497-79-0 (R)-N-Fmoc-3-bromophenylalanine220497-81-4

Elsewhere

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