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

C₂₅H₂₂N₂O₆CAS 269398-78-9446.46 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Nitro

Properties

Molecular formula: C₂₅H₂₂N₂O₆
Molar mass: 446.46 g/mol
Exact mass: 446.1478 Da
logP: 4.52Crippen estimate
Polar surface area: 118.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 8
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

269398-78-9

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)O

InChIKey

HBORLQMDGYDDBJ-QGZVFWFLSA-N

InChI

InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m1/s1

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Names and synonyms

1 names

(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid

Work with Fmoc-(R)-3-amino-4-(4-nitro-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-nitrobenzenebutanoic acid270062-88-9Enantiomer

Similar compounds

Fmoc-L-beta-homophenylalanine193954-28-876 % similar Fmoc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-86-972 % similar Fmoc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid270062-83-472 % similar Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-572 % similar Fmoc-4-nitro-D-phenylalanine177966-63-171 % similar Fmoc-(R)-3-amino-4-(2-naphthyl)-butyric acid269398-91-668 % similar Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid270063-40-668 % similar Fmoc-(R)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid269396-57-867 % similar

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

Elsewhere

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