3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid

C13H19N3O4 — CID 82310195

IUPAC3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H19N3O4/c1-10(2)5-7-15(8-6-13(17)18)12-4-3-11(9-14-12)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyRTYRHFBEUXGNDK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.32
Rot. Bonds8

About 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid

3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 82310195) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID82310195
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H19N3O4/c1-10(2)5-7-15(8-6-13(17)18)12-4-3-11(9-14-12)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyRTYRHFBEUXGNDK-UHFFFAOYSA-N
XLogP2.32
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780
3-[2-methylpropyl-(5-methyl-2-pyridinyl)amino]propanoic acid
CID 82319305
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
N-(3,3-dimethylbutyl)-5-nitro-N-propylpyridin-2-amine
CID 20870569

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid (CID 82310195) is 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid is CC(C)CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is RTYRHFBEUXGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10(2)5-7-15(8-6-13(17)18)12-4-3-11(9-14-12)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid?
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).