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1-Methyl-L-histidine

CAT: 0127-BUP06200-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06200-01Size:5 mg
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CAS Number
332-80-9
Synonyms
3- (1-Methylimidazol-4-yl) -L-alanine, Nt-Methyl-L-histidine
Purity
=98%
Smiles
Cn1cnc(C[C@H](N)C(O)=O)c1

Chemical Information

1-Methyl-L-histidine

N(tele)-methyl-L-histidine is a L-histidine derivative in which the methyl group is at N-position. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a N(tele)-methyl-L-histidine zwitterion.

CAS Number332-80-9
PubChem CID92105
IUPAC Name(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
Molecular FormulaC7H11N3O2
Molecular Weight169.18
XLogP-3.3
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity174
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey
BRMWTNUJHUMWMS-LURJTMIESA-N
Chemical Structure
2D Structure
2D structure of 1-Methyl-L-histidine
CAS: 332-80-9
CID: 92105
Formula: C7H11N3O2
MW: 169.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.18
XLogP3-3.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass169.085126602
Monoisotopic Mass169.085126602
Topological Polar Surface Area81.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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