N-Boc-N'-benzyloxymethyl-L-histidine

C₁₉H₂₅N₃O₅CAS 79950-65-5375.43 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ether

Properties

Molecular formula: C₁₉H₂₅N₃O₅
Molar mass: 375.43 g/mol
Exact mass: 375.1794 Da
logP: 2.58Crippen estimate
Polar surface area: 102.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

79950-65-5

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1COCC2=CC=CC=C2)C(=O)O

InChIKey

LPVKZCHCZSFTOJ-INIZCTEOSA-N

InChI

InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-20-12-22(15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m0/s1

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Names and synonyms

1 names

Boc-his(3-bom)-OH

Work with N-Boc-N'-benzyloxymethyl-L-histidine

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

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

Elsewhere

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