3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid

C11H13N3O6 — CID 119232404

IUPAC3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H13N3O6/c1-12(5-4-11(17)18)10(16)7-13-6-8(14(19)20)2-3-9(13)15/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyQHAYHKMWWBFWES-UHFFFAOYSA-N
MW283.24 g/mol
LogP-0.31
Rot. Bonds6

About 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid

3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid (PubChem CID 119232404) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
PubChem CID119232404
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H13N3O6/c1-12(5-4-11(17)18)10(16)7-13-6-8(14(19)20)2-3-9(13)15/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyQHAYHKMWWBFWES-UHFFFAOYSA-N
XLogP-0.31
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 82031281
3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 82031494
2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
CID 119198013
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926
N-(1-aminopropan-2-yl)-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119584638
N-ethyl-N-(2-methylprop-2-enyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84603998
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7489364
N-[3-(aminomethyl)pentan-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119571533
methyl 4-(5-nitro-2-oxo-1-pyridinyl)butanoate
CID 43378346
3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 82031642

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid (CID 119232404) is 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
The InChIKey is QHAYHKMWWBFWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-12(5-4-11(17)18)10(16)7-13-6-8(14(19)20)2-3-9(13)15/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid?
3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid has a molecular weight of 283.24 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).