(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid

C₂₅H₂₂N₂O₆CAS 270062-88-9446.46 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Nitro Tertiary Amine

Properties

Molecular formula: C₂₅H₂₂N₂O₆
Molar mass: 446.46 g/mol
Exact mass: 446.1478 Da
logP: 4.72Crippen estimate
Polar surface area: 122.3 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 8

Identifiers

CAS number

270062-88-9

SMILES

O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N=C(O)OCC1c2ccccc2-c2ccccc21

InChIKey

HBORLQMDGYDDBJ-KRWDZBQOSA-N

InChI

InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1

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

Names and synonyms

1 names

Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-nitro-, (βS)-

Work with (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic 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

Elsewhere

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