4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid

C12H17N3O4 — CID 81131671

IUPAC4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-8-4-5-9(15(18)19)11(13-8)14-12(2,3)7-6-10(16)17/h4-5H,6-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyGLZVQGDKEAWTHI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.35
Rot. Bonds6

About 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid

4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid (PubChem CID 81131671) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
PubChem CID81131671
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-8-4-5-9(15(18)19)11(13-8)14-12(2,3)7-6-10(16)17/h4-5H,6-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyGLZVQGDKEAWTHI-UHFFFAOYSA-N
XLogP2.35
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.35
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-[[2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 81131544
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787
4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
CID 83269896
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
2-cyclopropyl-2-N-(6-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 113283619
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206
6-methyl-N-(2-methyl-2-phenylpropyl)-3-nitropyridin-2-amine
CID 81140719
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 82812903
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
CID 103780075

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid (CID 81131671) is 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid is Cc1ccc([N+](=O)[O-])c(NC(C)(C)CCC(=O)O)n1.
What is the InChIKey of 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The InChIKey is GLZVQGDKEAWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-4-5-9(15(18)19)11(13-8)14-12(2,3)7-6-10(16)17/h4-5H,6-7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid is sourced from PubChem (CID 81131671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).