4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid

C13H19N3O4 — CID 83269002

IUPAC4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
SMILESCc1cnc(NCC(CC(C)C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)4-10(13(17)18)7-15-12-5-11(16(19)20)9(3)6-14-12/h5-6,8,10H,4,7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyJTZINHQQCCUKAF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.46
Rot. Bonds7

About 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid

4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid (PubChem CID 83269002) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
PubChem CID83269002
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
SMILESCc1cnc(NCC(CC(C)C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)4-10(13(17)18)7-15-12-5-11(16(19)20)9(3)6-14-12/h5-6,8,10H,4,7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyJTZINHQQCCUKAF-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107153110
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
2-[[2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 83269694
5-methyl-N-(7-methyloctyl)-4-nitropyridin-2-amine
CID 107816181
N-tert-butyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83268004
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid (CID 83269002) is 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid is Cc1cnc(NCC(CC(C)C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid?
The InChIKey is JTZINHQQCCUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)4-10(13(17)18)7-15-12-5-11(16(19)20)9(3)6-14-12/h5-6,8,10H,4,7H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid?
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 83269002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).