Fmoc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid

C₂₅H₂₂ClNO₄CAS 270596-40-2435.90 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₂₅H₂₂ClNO₄
Molar mass: 435.90 g/mol
Exact mass: 435.1237 Da
logP: 5.26Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270596-40-2

SMILES

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

InChIKey

MAKZBMVPIFVGPV-SFHVURJKSA-N

InChI

InChI=1S/C25H22ClNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(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

(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(3-chlorophenyl)butanoic acid

Work with Fmoc-(S)-3-amino-4-(3-chloro-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

Similar compounds

Fmoc-(R)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid269396-57-880 % similar Fmoc-(S)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid270063-52-080 % similar Fmoc-L-beta-homophenylalanine193954-28-879 % similar Fmoc-(S)-3-amino-4-(3-fluoro-phenyl)-butyric acid270596-52-679 % similar Fmoc-(R)-3-amino-4-(2-naphthyl)-butyric acid269398-91-675 % similar Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid270063-40-675 % similar Fmoc-(S)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid270063-55-373 % similar Fmoc-3-chloro-L-phenylalanine198560-44-071 % similar

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

Same formula

Fmoc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid268734-29-8 (βS)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-7 Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-5

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