N-Acetylhistidine monohydrate

C8H13N3O4CAS 39145-52-3215.21 g/mol

Open in Covalent MOL file
ONHNHNOHOH2O
AmideCarboxylic acid

Properties

Molecular formula
C8H13N3O4
Molar mass
215.21 g/mol
Exact mass
215.0906 Da
logP
-1.28Crippen estimate
Polar surface area
126.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
39145-52-3
SMILES
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O.O
InChIKey
PSWSDQRXCOJSFC-FJXQXJEOSA-N
InChI
InChI=1S/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2/t7-;/m0./s1

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Names and synonyms

1 names
  • Ac-his-oh H2O

Work with N-Acetylhistidine monohydrate

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.

N-Acetyl-L-histidine2497-02-1Anhydrous

Similar compounds

Boc-D-his-oh50654-94-960 % similar Beta-alanylhistidine9001-99-460 % similar Acetyl tetrapeptide-5820959-17-958 % similar Dl-histidine monohydrochloride monohydrate123333-71-156 % similar Histidine monohydrochloride monohydrate5934-29-256 % similar Z-D-His-oh67424-93-554 % similar Acetyl tetrapeptide-9928006-50-254 % similar D-Histidine351-50-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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