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

C11H15N3O4 — CID 66280015

IUPAC2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1cnc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-7-4-9(14(17)18)10(12-5-7)13(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyOHSVVKMMNYXZPE-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.46
Rot. Bonds5

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

2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 66280015) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID66280015
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1cnc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-7-4-9(14(17)18)10(12-5-7)13(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyOHSVVKMMNYXZPE-UHFFFAOYSA-N
XLogP1.46
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.46
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

2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
2-methyl-2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66278047
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999
2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol
CID 133356857
N,5-dimethyl-3-nitro-N-(2-piperazin-1-ylethyl)pyridin-2-amine
CID 66278748
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid (CID 66280015) is 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid is Cc1cnc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is OHSVVKMMNYXZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7-4-9(14(17)18)10(12-5-7)13(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid?
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 66280015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).