2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid

C13H19N3O4 — CID 115430143

IUPAC2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])c(C)n1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-4-13(5-2,12(17)18)8-14-11-7-6-10(16(19)20)9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyCQSYWGUFYASXNU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.60
Rot. Bonds7

About 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid

2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (PubChem CID 115430143) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
PubChem CID115430143
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])c(C)n1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-4-13(5-2,12(17)18)8-14-11-7-6-10(16(19)20)9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyCQSYWGUFYASXNU-UHFFFAOYSA-N
XLogP2.60
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430117
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
CID 83113239
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
2-methoxy-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 67266270
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
CID 133399192
N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 115696993
2-ethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
CID 136972236

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (CID 115430143) is 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid is CCC(CC)(CNc1ccc([N+](=O)[O-])c(C)n1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The InChIKey is CQSYWGUFYASXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-13(5-2,12(17)18)8-14-11-7-6-10(16(19)20)9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).