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

C12H17N3O4 — CID 83269896

IUPAC4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1cnc(NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-7-13-10(6-9(8)15(18)19)14-12(2,3)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyWVVROXDHPXBBBA-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.35
Rot. Bonds6

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

4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid (PubChem CID 83269896) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
PubChem CID83269896
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1cnc(NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-7-13-10(6-9(8)15(18)19)14-12(2,3)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyWVVROXDHPXBBBA-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-[(5-methyl-4-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 83269694
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
N-tert-butyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83268004
2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866269
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
N-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)amino]propanamide
CID 83268573
5-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 83267804
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
N-cyclopropyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83269747

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid (CID 83269896) is 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid is Cc1cnc(NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid?
The InChIKey is WVVROXDHPXBBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-7-13-10(6-9(8)15(18)19)14-12(2,3)5-4-11(16)17/h6-7H,4-5H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid?
4-methyl-4-[(5-methyl-4-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-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid is sourced from PubChem (CID 83269896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).