chempirical

Fmoc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid

C25H22ClNO4CAS 268734-29-8435.90 g/mol

Open in Covalent MOL file
OHONHOOCl
Aryl halideCarbamateCarboxylic 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
268734-29-8
SMILES
C1=CC=C(C(=C1)C[C@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)Cl
InChIKey
RTGMPAHEDKUNFP-QGZVFWFLSA-N
InChI
InChI=1S/C25H22ClNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(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-(2-chlorophenyl)butanoic acid

Work with Fmoc-(R)-3-amino-4-(2-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

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)-2-Chloro-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270596-37-7Enantiomer

Similar compounds

Fmoc-(R)-3-amino-4-(1-naphthyl)-butyric acid269398-89-280 % similar Fmoc-(S)-3-amino-4-(1-naphthyl)-butyric acid270063-38-280 % similar Fmoc-(R)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid269396-57-877 % similar Fmoc-(S)-3-amino-4-(3,4-dichloro-phenyl)-butyric acid270063-52-077 % similar Fmoc-(R)-3-amino-4-(2-methyl-phenyl)-butyric acid269398-81-476 % similar Fmoc-L-beta-homophenylalanine193954-28-875 % similar Fmoc-(R)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid269726-72-972 % similar Fmoc-(S)-3-amino-4-(3-fluoro-phenyl)-butyric acid270596-52-672 % similar

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

Same formula

Fmoc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-40-2 Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-5

Elsewhere

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