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

C₁₇H₁₆FNO₄CAS 17543-58-7317.32 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

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

Similar compounds

Z-D-Gln-oh13139-52-160 % similar Z-Asn(trt)-oh132388-57-958 % similar Boc-D-4,4'-biphenylalanine128779-47-554 % similar Fmoc-bpa-oh117666-96-353 % similar Fmoc-D-4-chlorophe142994-19-253 % similar (S)-N-Fmoc-4-chlorophenylalanine175453-08-453 % similar Boc-D-bpa-oh117666-94-151 % similar Fmoc-D-4-carbamoylphe1217610-39-351 % similar

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

Elsewhere

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