1-Methyl-L-histidine

C7H11N3O2 — CID 92105

IUPAC(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCN1C=C(N=C1)C[C@@H](C(=O)O)N
InChIInChI=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
InChIKeyBRMWTNUJHUMWMS-LURJTMIESA-N
MW169.18 g/mol
LogP-3.30
Rot. Bonds3

About 1-Methyl-L-histidine

1-Methyl-L-histidine (PubChem CID 92105) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name1-Methyl-L-histidine
PubChem CID92105
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCN1C=C(N=C1)C[C@@H](C(=O)O)N
InChIInChI=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
InChIKeyBRMWTNUJHUMWMS-LURJTMIESA-N
XLogP-3.30
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity174

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-3.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-Histidine
CID 6274
Carnosine
CID 439224
3-Methyl-L-Histidine
CID 64969
1H-Imidazole-5-propanoic acid
CID 70630
Anserine
CID 112072
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
D-Histidine
CID 71083
Histidine Monohydrochloride
CID 66091
DL-histidine
CID 773
Polaprezinc
CID 9817450
N-Acetyl-L-histidine
CID 75619
UK 396082
CID 11241908

Frequently Asked Questions

What is the IUPAC name of 1-Methyl-L-histidine?
The IUPAC name of 1-Methyl-L-histidine (CID 92105) is (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 1-Methyl-L-histidine?
The canonical SMILES for 1-Methyl-L-histidine is CN1C=C(N=C1)C[C@@H](C(=O)O)N.
What is the InChIKey of 1-Methyl-L-histidine?
The InChIKey is BRMWTNUJHUMWMS-LURJTMIESA-N. The full InChI is 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.
What are the key properties of 1-Methyl-L-histidine?
1-Methyl-L-histidine has a molecular weight of 169.18 g/mol, XLogP of -3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-L-histidine is sourced from PubChem (CID 92105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).