(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid

C₂₆H₂₅NO₄CAS 269398-84-7415.49 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₂₆H₂₅NO₄
Molar mass: 415.49 g/mol
Exact mass: 415.1784 Da
logP: 5.12Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

269398-84-7

SMILES

Cc1cccc(C[C@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)c1

InChIKey

UKIDBCGNTDOQRO-LJQANCHMSA-N

InChI

InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m1/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]-3-methyl-, (βR)-

Work with (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-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

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.

(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-94-7Enantiomer

Similar compounds

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-481 % similar (βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-87-774 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid269726-75-273 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid270065-78-673 % similar Fmoc-L-3-methylphenylalanine211637-74-070 % similar (βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-770 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-869 % similar (βS)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270062-86-769 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-(S)-3-amino-5-phenylpentanoic acid219967-74-5 Fmoc-(R)-3-amino-4-(2-methyl-phenyl)-butyric acid269398-81-4 Fmoc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-86-9 (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid269398-87-0 (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-91-4 (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-97-0

Elsewhere

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