3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid

C9H14N4O4 — CID 103554595

IUPAC3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
SMILESCc1nc([N+](=O)[O-])c(NCC(C)C(=O)O)n1C
InChIInChI=1S/C9H14N4O4/c1-5(9(14)15)4-10-7-8(13(16)17)11-6(2)12(7)3/h5,10H,4H2,1-3H3,(H,14,15)
InChIKeyXPAZCLDRAJUFHC-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.77
Rot. Bonds5

About 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid

3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid (PubChem CID 103554595) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
PubChem CID103554595
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
SMILESCc1nc([N+](=O)[O-])c(NCC(C)C(=O)O)n1C
InChIInChI=1S/C9H14N4O4/c1-5(9(14)15)4-10-7-8(13(16)17)11-6(2)12(7)3/h5,10H,4H2,1-3H3,(H,14,15)
InChIKeyXPAZCLDRAJUFHC-UHFFFAOYSA-N
XLogP0.77
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol
CID 103705201
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
CID 103554633
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid
CID 122049858
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
CID 103554789
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 103554673
2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid (CID 103554595) is 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid is Cc1nc([N+](=O)[O-])c(NCC(C)C(=O)O)n1C.
What is the InChIKey of 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is XPAZCLDRAJUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-5(9(14)15)4-10-7-8(13(16)17)11-6(2)12(7)3/h5,10H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid?
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 103554595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).