4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid

C14H19N3O5 — CID 120528434

IUPAC4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H19N3O5/c1-8(2)4-10(14(19)20)6-16-13(18)12-5-11(17(21)22)7-15-9(12)3/h5,7-8,10H,4,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLXRXZJRPTFEYMG-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.77
Rot. Bonds7

About 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid

4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid (PubChem CID 120528434) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
PubChem CID120528434
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H19N3O5/c1-8(2)4-10(14(19)20)6-16-13(18)12-5-11(17(21)22)7-15-9(12)3/h5,7-8,10H,4,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLXRXZJRPTFEYMG-UHFFFAOYSA-N
XLogP1.77
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.77
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-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
N-(2-ethoxyethyl)-2-methyl-5-nitropyridine-3-carboxamide
CID 47291156
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
3-cyclopropyl-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 120535703
N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 51941884
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
N-(1-aminopropan-2-yl)-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 119583999

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid (CID 120528434) is 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is LXRXZJRPTFEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-8(2)4-10(14(19)20)6-16-13(18)12-5-11(17(21)22)7-15-9(12)3/h5,7-8,10H,4,6H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid?
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 120528434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).