Boc-orn(2-cl-Z)-oh

C₁₈H₂₅ClN₂O₆CAS 118554-00-0400.86 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₈H₂₅ClN₂O₆
Molar mass: 400.86 g/mol
Exact mass: 400.1401 Da
logP: 3.32Crippen estimate
Polar surface area: 114.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

118554-00-0

SMILES

CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1Cl)C(=O)O

InChIKey

QOWSQCSRXFQXKJ-AWEZNQCLSA-N

InChI

InChI=1S/C18H25ClN2O6/c1-18(2,3)27-17(25)21-14(15(22)23)9-6-10-20-16(24)26-11-12-7-4-5-8-13(12)19/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t14-/m0/s1

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Work with Boc-orn(2-cl-Z)-oh

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

Elsewhere

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