Fmoc-L-3-cyanophenylalanine

C25H20N2O4CAS 205526-36-9412.45 g/mol

Open in Covalent MOL file
OOHNNOOH
CarbamateCarboxylic acidNitrile

Properties

Molecular formula
C25H20N2O4
Molar mass
412.45 g/mol
Exact mass
412.1423 Da
logP
4.09Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
2 / 4
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
205526-36-9
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=CC=C4)C#N)C(=O)O
InChIKey
CVLOUTPKZUJTGV-QHCPKHFHSA-N
InChI
InChI=1S/C25H20N2O4/c26-14-17-7-5-6-16(12-17)13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1

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Type any one amount. The others follow from the molar mass.

Work with Fmoc-L-3-cyanophenylalanine

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-D-3-cyanophenylalanine205526-37-0Enantiomer

Similar compounds

Fmoc-3-chloro-L-phenylalanine198560-44-074 % similar Fmoc-L-3-fluorophe198560-68-874 % similar Fmoc-3-chloro-D-phenylalanine205526-23-474 % similar Fmoc-phe-oh286460-71-774 % similar Fmoc-D-phenylalanine86123-10-674 % similar (R)-N-Fmoc-3-bromophenylalanine220497-81-473 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(m-tolyl)propanoic acid352351-64-573 % similar Fmoc-2-nal-oh112883-43-969 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-phe(4-CN)-OH173963-93-4 Fmoc-4-cyano-D-phenylalanine205526-34-7

Elsewhere

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