(βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

C₁₆H₂₀N₂O₄CAS 270065-89-9304.35 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Nitrile

Properties

Molecular formula: C₁₆H₂₀N₂O₄
Molar mass: 304.35 g/mol
Exact mass: 304.1423 Da
logP: 2.67Crippen estimate
Polar surface area: 102.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5

Identifiers

CAS number

270065-89-9

SMILES

CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(C#N)cc1

InChIKey

UXSGGQWSQPYJTQ-ZDUSSCGKSA-N

InChI

InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-4-6-12(10-17)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

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Names and synonyms

1 names

Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-

Work with (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic 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

Same formula

N-tert-Butoxycarbonyl-L-tryptophan13139-14-5 1-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan146645-63-8 (βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-9 (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-2 (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-5 (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-83-3 (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-6 tert-Butoxycarbonyl-D-tryptophan5241-64-5

Elsewhere

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