2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid

C13H19N3O4 — CID 65266098

IUPAC2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESCc1ccnc(NC(C)(C)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8-6-7-14-10(9(8)16(19)20)15-13(4,5)12(2,3)11(17)18/h6-7H,1-5H3,(H,14,15)(H,17,18)
InChIKeyVWECYGBYXJTXHX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.60
Rot. Bonds5

About 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid

2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid (PubChem CID 65266098) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
PubChem CID65266098
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESCc1ccnc(NC(C)(C)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8-6-7-14-10(9(8)16(19)20)15-13(4,5)12(2,3)11(17)18/h6-7H,1-5H3,(H,14,15)(H,17,18)
InChIKeyVWECYGBYXJTXHX-UHFFFAOYSA-N
XLogP2.60
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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'}

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Related Compounds

2-methyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]butanamide
CID 112738300
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370
1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81165359
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
CID 115637328
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
N-(cyclopropylmethyl)-2-[(4-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 133441885
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103895848
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid (CID 65266098) is 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid is Cc1ccnc(NC(C)(C)C(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
The InChIKey is VWECYGBYXJTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-6-7-14-10(9(8)16(19)20)15-13(4,5)12(2,3)11(17)18/h6-7H,1-5H3,(H,14,15)(H,17,18).
What are the key properties of 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid?
2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 65266098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).