4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid

C9H14N4O5 — CID 62478995

IUPAC4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C9H14N4O5/c1-12-5-10-7(13(16)17)8(12)11-6(9(14)15)3-4-18-2/h5-6,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyFUEGYTKKNLPCPF-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.23
Rot. Bonds7

About 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid

4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (PubChem CID 62478995) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
PubChem CID62478995
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C9H14N4O5/c1-12-5-10-7(13(16)17)8(12)11-6(9(14)15)3-4-18-2/h5-6,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyFUEGYTKKNLPCPF-UHFFFAOYSA-N
XLogP0.23
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 82844902
2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 62696940
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 61016160
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (CID 62478995) is 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is COCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The InChIKey is FUEGYTKKNLPCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5/c1-12-5-10-7(13(16)17)8(12)11-6(9(14)15)3-4-18-2/h5-6,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid has a molecular weight of 258.23 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is sourced from PubChem (CID 62478995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).