chempirical

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine

C25H20F3NO4CAS 205526-28-9455.43 g/mol

Open in Covalent MOL file
OOHFFFNHOO
Alkyl halideCarboxylic acid

Properties

Molecular formula
C25H20F3NO4
Molar mass
455.43 g/mol
Exact mass
455.1344 Da
logP
5.44Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
205526-28-9
SMILES
O=C(O)[C@@H](Cc1cccc(C(F)(F)F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
AJMRBDCOLBEYRZ-JOCHJYFZSA-N
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)13-22(23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1

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Names and synonyms

2 names
  • D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-
  • (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

Work with N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-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

Similar compounds

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-fluoro-D-phenylalanine198545-72-176 % similar Fmoc-L-phenylalanine35661-40-673 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-methyl-L-phenylalanine211637-74-072 % similar 3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-372 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid269726-75-272 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid270065-78-672 % similar 3,4-Dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine177966-58-470 % similar 3,4-Dichloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine177966-59-570 % similar

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

Elsewhere

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