3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid

C11H13N3O6 — CID 64671123

IUPAC3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C11H13N3O6/c1-11(2,4-8(15)16)13-10(18)7-3-6(14(19)20)5-12-9(7)17/h3,5H,4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
InChIKeyMNNHXHRDPJWLKN-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.27
Rot. Bonds5

About 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid

3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid (PubChem CID 64671123) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
PubChem CID64671123
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C11H13N3O6/c1-11(2,4-8(15)16)13-10(18)7-3-6(14(19)20)5-12-9(7)17/h3,5H,4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
InChIKeyMNNHXHRDPJWLKN-UHFFFAOYSA-N
XLogP0.27
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 103841090
N-(2-amino-2-oxoethyl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 60715827
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115362145
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
N-(5-ethyl-1H-pyrazol-3-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115609335
N-[2-(hydroxymethyl)cyclohexyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 106364548
N-[(2-hydroxycyclohexyl)methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 64929275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid (CID 64671123) is 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid?
The InChIKey is MNNHXHRDPJWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-11(2,4-8(15)16)13-10(18)7-3-6(14(19)20)5-12-9(7)17/h3,5H,4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16).
What are the key properties of 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid?
3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 64671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).