chempirical

Fmoc-3,4-dichloro-D-phenylalanine

C24H19Cl2NO4CAS 177966-58-4456.32 g/mol

Open in Covalent MOL file
OOHClClNHOO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C24H19Cl2NO4
Molar mass
456.32 g/mol
Exact mass
455.0691 Da
logP
5.73Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
177966-58-4
SMILES
O=C(O)[C@@H](Cc1ccc(Cl)c(Cl)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
QNVHCYWPXIGFGN-JOCHJYFZSA-N
InChI
InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1

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Names and synonyms

5 names
  • 3,4-Dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine
  • D-Phenylalanine, 3,4-dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
  • 986: PN: WO2006135786 PAGE: 70 claimed sequence
  • 295: PN: US20070042401 PAGE: 38 claimed sequence
  • (2R)-3-(3,4-Dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Work with Fmoc-3,4-dichloro-D-phenylalanine

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-3,4-dichloro-L-phenylalanine177966-59-5Enantiomer

Similar compounds

3-Chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine478183-58-384 % similar Fmoc-L-phenylalanine35661-40-675 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-fluoro-D-phenylalanine198545-72-175 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,4-difluoro-L-phenylalanine198560-43-974 % similar Fmoc-L-3-methylphenylalanine211637-74-074 % similar 3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-374 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1'-biphenyl]-4-yl)propanoic acid205526-38-173 % similar N-((9H-Fluoren-9-ylmethoxy)carbonyl)-4-fluoro-D-phenylalanine177966-64-272 % similar

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

Elsewhere

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