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

C12H17N3O4 — CID 113440749

IUPAC2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1ccnc(NCCCC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-5-7-14-11(10(8)15(18)19)13-6-3-4-9(2)12(16)17/h5,7,9H,3-4,6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyVALFHNQNYMYUDW-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.21
Rot. Bonds7

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

2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid (PubChem CID 113440749) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
PubChem CID113440749
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
SMILESCc1ccnc(NCCCC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-5-7-14-11(10(8)15(18)19)13-6-3-4-9(2)12(16)17/h5,7,9H,3-4,6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyVALFHNQNYMYUDW-UHFFFAOYSA-N
XLogP2.21
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
5-[(3-carbamoyl-4-methyl-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104683248
N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine
CID 115629498
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
4-methyl-3-nitro-N-[3-(1,2,4-triazol-1-yl)propyl]pyridin-2-amine
CID 127265038
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
CID 115637328
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180
2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 65266098
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103895848
2-methyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]butanamide
CID 112738300
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid (CID 113440749) is 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid is Cc1ccnc(NCCCC(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
The InChIKey is VALFHNQNYMYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-5-7-14-11(10(8)15(18)19)13-6-3-4-9(2)12(16)17/h5,7,9H,3-4,6H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid?
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid is sourced from PubChem (CID 113440749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).