chempirical

Boc-D-his-oh

C11H17N3O4CAS 50654-94-9255.27 g/mol

Open in Covalent MOL file
OONHNHNOHO
CarbamateCarboxylic acid

Properties

Molecular formula
C11H17N3O4
Molar mass
255.27 g/mol
Exact mass
255.1219 Da
logP
0.93Crippen estimate
Polar surface area
104.3 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4
Stereocentres
Rin 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
50654-94-9
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CN=CN1)C(=O)O
InChIKey
AYMLQYFMYHISQO-MRVPVSSYSA-N
InChI
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m1/s1

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Work with Boc-D-his-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(tert-Butoxycarbonyl)-L-histidine17791-52-5Enantiomer

Similar compounds

Z-D-His-oh67424-93-563 % similar Fmoc-his-oh116611-64-462 % similar Boc-3-(3-pyridyl)-L-alanine117142-26-462 % similar N-Acetylhistidine monohydrate39145-52-360 % similar Boc-dl-phe-oh4530-18-160 % similar Boc-D-tyr-oh70642-86-358 % similar Boc-O-methyl-L-tyrosine53267-93-958 % similar Boc-D-tyr(me)-oh68856-96-258 % similar

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

Elsewhere

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