(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid

C₂₅H₂₂INO₄CAS 270065-72-0527.36 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₂₅H₂₂INO₄
Molar mass: 527.36 g/mol
Exact mass: 527.0594 Da
logP: 5.42Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270065-72-0

SMILES

O=C(O)C[C@H](Cc1ccc(I)cc1)N=C(O)OCC1c2ccccc2-c2ccccc21

InChIKey

HTZYQICRFPOZOG-SFHVURJKSA-N

InChI

InChI=1S/C25H22INO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1

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

Names and synonyms

1 names

Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-iodo-, (βS)-

Work with (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic 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 acid209252-16-483 % similar (βS)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270062-86-779 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-97-079 % similar (βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid219967-69-873 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid270062-88-972 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-91-469 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-iodo-D-phenylalanine205526-29-069 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid269398-84-769 % similar

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

Same formula

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-8

Elsewhere

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