chempirical

L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester

C27H21F5N2O5SCAS 86060-96-0580.53 g/mol

Open in Covalent MOL file
OHNSNHOOOOFFFFF
Aryl halideEsterSulfide

Properties

Molecular formula
C27H21F5N2O5S
Molar mass
580.53 g/mol
Exact mass
580.1091 Da
Melting point
155–158 °C
logP
6.07Crippen estimate
Polar surface area
100.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
9
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
86060-96-0
SMILES
CC(O)=NCSC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey
LTWRDSKMJYQOLL-IBGZPJMESA-N
InChI
InChI=1S/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1

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Names and synonyms

1 names
  • (2,3,4,5,6-Pentafluorophenyl) (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

Work with L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester

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

S-[(Acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-cysteine86060-81-371 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine 2,3,4,5,6-pentafluorophenyl ester86060-94-867 % similar 5-(1,1-Dimethylethyl) 1-(2,3,4,5,6-pentafluorophenyl) N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate86061-04-361 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-glutamine 2,3,4,5,6-pentafluorophenyl ester132388-65-958 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]glycine 2,3,4,5,6-pentafluorophenyl ester86060-85-755 % similar Fmoc-D-ala-opfp125043-04-149 % similar 3-[(1,1-Dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine73724-43-346 % similar D-Fmoc-methionine112883-40-646 % similar

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

Elsewhere

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