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

C12H17N3O4 — CID 83269700

IUPAC3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCc1cnc(NCC(C(=O)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)9(12(16)17)6-14-11-4-10(15(18)19)8(3)5-13-11/h4-5,7,9H,6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyUVNAYTZILYJNOM-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.07
Rot. Bonds6

About 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid

3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid (PubChem CID 83269700) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
PubChem CID83269700
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCc1cnc(NCC(C(=O)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)9(12(16)17)6-14-11-4-10(15(18)19)8(3)5-13-11/h4-5,7,9H,6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyUVNAYTZILYJNOM-UHFFFAOYSA-N
XLogP2.07
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.07
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 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107153110
N-tert-butyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83268004
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
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
4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
CID 83269896
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
N-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)amino]propanamide
CID 83268573
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid (CID 83269700) is 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid is Cc1cnc(NCC(C(=O)O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The InChIKey is UVNAYTZILYJNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)9(12(16)17)6-14-11-4-10(15(18)19)8(3)5-13-11/h4-5,7,9H,6H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid?
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid is sourced from PubChem (CID 83269700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).