chempirical

Fmoc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid

C26H25NO4CAS 269398-86-9415.49 g/mol

Open in Covalent MOL file
OHONHOO
CarbamateCarboxylic acid

Properties

Molecular formula
C26H25NO4
Molar mass
415.49 g/mol
Exact mass
415.1784 Da
logP
4.92Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
269398-86-9
SMILES
CC1=CC=C(C=C1)C[C@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChIKey
YDTDVZCEZPHDPY-LJQANCHMSA-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-/m1/s1

Weigh it out

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

Work with Fmoc-(R)-3-amino-4-(4-methyl-phenyl)-butyric 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]-4-methylbenzenebutanoic acid270062-97-0Enantiomer

Similar compounds

Fmoc-L-beta-homophenylalanine193954-28-884 % similar Fmoc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid270062-83-478 % similar Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-578 % similar Fmoc-(R)-3-amino-4-(2-naphthyl)-butyric acid269398-91-674 % similar Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid270063-40-674 % similar Fmoc-(R)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid269396-57-872 % similar Fmoc-(S)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid270063-52-072 % similar Fmoc-(R)-3-amino-4-(4-nitro-phenyl)-butyric acid269398-78-972 % 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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