2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid

C9H15N3O2 — CID 80539688

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
SMILESCC(CCNc1nccn1C)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-7(8(13)14)3-4-10-9-11-5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyRFBCVQHBUDLDDT-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.94
Rot. Bonds5

About 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid

2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid (PubChem CID 80539688) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
PubChem CID80539688
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
SMILESCC(CCNc1nccn1C)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-7(8(13)14)3-4-10-9-11-5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyRFBCVQHBUDLDDT-UHFFFAOYSA-N
XLogP0.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
CID 80539578
2-[(1-methylimidazol-2-yl)amino]butanoic acid
CID 62132542
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
2-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)butanoic acid
CID 80539535
N-[2-[(1-methylimidazol-2-yl)amino]ethyl]acetamide
CID 62133096
2-[(1-methylimidazol-2-yl)amino]-N-propan-2-ylacetamide
CID 62133098
3-methoxy-2-[(1-methylimidazol-2-yl)amino]propanoic acid
CID 81078507
2-methyl-4-[(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanoic acid
CID 104729700
2,5-dimethyl-2-[(1-methylimidazol-2-yl)amino]hexanoic acid
CID 154787909
1-methyl-N-(2,3,3-trimethylbutyl)imidazol-2-amine
CID 83143894
2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid
CID 80539555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid (CID 80539688) is 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid is CC(CCNc1nccn1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid?
The InChIKey is RFBCVQHBUDLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(8(13)14)3-4-10-9-11-5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid?
2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 80539688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).