chempirical

Fmoc-(S)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid

C25H21Cl2NO4CAS 270063-52-0470.35 g/mol

Open in Covalent MOL file
OONHClClOHO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C25H21Cl2NO4
Molar mass
470.35 g/mol
Exact mass
469.0848 Da
logP
5.92Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
270063-52-0
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=C(C=C4)Cl)Cl)CC(=O)O
InChIKey
NVROSHMPZXMHHP-INIZCTEOSA-N
InChI
InChI=1S/C25H21Cl2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1

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Names and synonyms

1 names
  • (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(3,4-dichlorophenyl)butanoic acid

Work with Fmoc-(S)-3-amino-4-(3,4-dichloro-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.

Fmoc-(R)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid269396-57-8Enantiomer

Similar compounds

Fmoc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-40-280 % similar Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-579 % similar Fmoc-L-beta-homophenylalanine193954-28-877 % similar Fmoc-(R)-3-amino-4-(2-naphthyl)-butyric acid269398-91-677 % similar Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid270063-40-677 % similar Fmoc-(S)-3-amino-4-(3-fluoro-phenyl)-butyric acid270596-52-677 % similar Fmoc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid268734-29-877 % similar Fmoc-(S)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid270063-55-375 % similar

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

Same formula

(βR)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid269396-54-5 (βS)-2,4-Dichloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270063-49-5

Elsewhere

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