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

C25H22INO4CAS 270065-72-0527.36 g/mol

Open in Covalent MOL file
OOHINHOO
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
2 / 3
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
270065-72-0
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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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

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.

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

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 Fmoc-D-4-iodophenylalanine205526-29-069 % 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

Elsewhere

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