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

C26H25NO4CAS 270062-97-0415.49 g/mol

Open in Covalent MOL file
OOHNHOO
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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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
270062-97-0
SMILES
Cc1ccc(C[C@@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)cc1
InChIKey
YDTDVZCEZPHDPY-IBGZPJMESA-N
InChI
InChI=1S/C26H25NO4/c1-17-10-12-18(13-11-17)14-19(15-25(28)29)27-26(30)31-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/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-methyl-, (βS)-

Work with (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-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.

Fmoc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-86-9Enantiomer

Similar compounds

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-483 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-879 % 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-iodobenzenebutanoic acid270065-72-079 % similar (βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid219967-69-876 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid270062-88-972 % similar (βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-768 % similar (βS)-3-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270065-87-767 % 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 (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid269398-84-7 (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]-3-methylbenzenebutanoic acid270062-94-7

Elsewhere

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