chempirical

Fmoc-(S)-3-amino-3-(4-bromo-phenyl)-propionic acid

C24H20BrNO4CAS 220497-68-7466.33 g/mol

Open in Covalent MOL file
OONHOHOBr
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C24H20BrNO4
Molar mass
466.33 g/mol
Exact mass
465.0576 Da
logP
5.50Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
220497-68-7
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC(=O)O)C4=CC=C(C=C4)Br
InChIKey
GVCLAQFMSVKNKH-QFIPXVFZSA-N
InChI
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

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Names and synonyms

1 names
  • (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-bromophenyl)propanoic acid

Work with Fmoc-(S)-3-amino-3-(4-bromo-phenyl)-propionic 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-(S)-3-amino-3-phenylpropionic acid209252-15-382 % similar Fmoc-(R)-3-amino-3-(2-furyl)-propionic acid1217662-55-966 % similar Fmoc-L-beta-homoalanine193954-26-663 % similar Fmoc-L-aspartic acid119062-05-462 % similar Fmoc-D-asp-oh136083-57-362 % similar (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpentanoic acid172695-33-961 % similar Fmoc-L-beta-homophenylalanine193954-28-861 % similar Fmoc-L-beta-homoleucine193887-44-459 % similar

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

Same formula

(S)-N-Fmoc-4-bromophenylalanine198561-04-5 Fmoc-L-2-bromophenylalanine220497-47-2 3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-3 Fmoc-D-2-bromophenylalanine220497-79-0 (R)-N-Fmoc-3-bromophenylalanine220497-81-4 (βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid220498-04-4

Elsewhere

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