N-Acetyl-3,5-dinitro-L-tyrosine

C₁₁H₁₁N₃O₈CAS 20767-00-4313.22 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Nitro Phenol

Properties

Molecular formula: C₁₁H₁₁N₃O₈
Molar mass: 313.22 g/mol
Exact mass: 313.0546 Da
logP: 0.34Crippen estimate
Polar surface area: 172.9 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

20767-00-4

SMILES

CC(=O)N[C@@H](CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O

InChIKey

CFKZKLOBRPCKTF-ZETCQYMHSA-N

InChI

InChI=1S/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1

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

Work with N-Acetyl-3,5-dinitro-L-tyrosine

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

3,5-Dinitro-L-tyrosine17360-11-162 % similar 3,5-Dinitro-4-hydroxyphenylacetic acid10463-37-349 % similar Fmoc-3-nitro-L-tyrosine136590-09-546 % similar Nitrotyrosine621-44-345 % similar Boc-L-3-nitrophenylalanine131980-29-544 % similar Boc-3-Nitro-D-phenylalanine158741-21-044 % similar Boc-L-2-nitrophenylalanine185146-84-343 % similar N-(2,4-Dinitrophenyl)-L-serine1655-64-741 % similar

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

Elsewhere

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