Boc-asp(obzl)-onp

C₂₂H₂₄N₂O₈CAS 26048-69-1444.44 g/mol

Open in Covalent MOL file

Carbamate Ester Nitro

Properties

Molecular formula: C₂₂H₂₄N₂O₈
Molar mass: 444.44 g/mol
Exact mass: 444.1533 Da
logP: 3.53Crippen estimate
Polar surface area: 134.1 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

26048-69-1

SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

InChIKey

GKRBDGLUYWLXAX-SFHVURJKSA-N

InChI

InChI=1S/C22H24N2O8/c1-22(2,3)32-21(27)23-18(13-19(25)30-14-15-7-5-4-6-8-15)20(26)31-17-11-9-16(10-12-17)24(28)29/h4-12,18H,13-14H2,1-3H3,(H,23,27)/t18-/m0/s1

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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

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

Same formula

Doxycycline564-25-0 (-)-Tetracycline60-54-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook