(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid

C17H16FNO4CAS 17543-58-7317.32 g/mol

Open in Covalent MOL file
OOHNFOOH
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C17H16FNO4
Molar mass
317.32 g/mol
Exact mass
317.1063 Da
logP
2.75Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
17543-58-7
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)F)C(=O)O
InChIKey
YJSNXFAVHKHBPV-HNNXBMFYSA-N
InChI
InChI=1S/C17H16FNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1

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Names and synonyms

1 names
  • Z-P-Fluoro-phe-oh

Work with (S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic 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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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