(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid

C11H13N3O7 — CID 125114914

IUPAC(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O7/c1-3-6(2)9(11(16)17)12-4-7(13(18)19)10(15)8(5-12)14(20)21/h4-6,9H,3H2,1-2H3,(H,16,17)/t6-,9+/m0/s1
InChIKeyWZCCJMKRDRVLJD-IMTBSYHQSA-N
MW299.24 g/mol
LogP1.34
Rot. Bonds6

About (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid

(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid (PubChem CID 125114914) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid
PubChem CID125114914
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O7/c1-3-6(2)9(11(16)17)12-4-7(13(18)19)10(15)8(5-12)14(20)21/h4-6,9H,3H2,1-2H3,(H,16,17)/t6-,9+/m0/s1
InChIKeyWZCCJMKRDRVLJD-IMTBSYHQSA-N
XLogP1.34
TPSA145.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
CID 122368381
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
CID 15163430
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
CID 107409400
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
CID 57008515
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-methylpentanoic acid
CID 168701417
1-(methylamino)-3,5-dinitropyridin-4-one
CID 164703705
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
2-(4-nitroimidazol-1-yl)butanoic acid
CID 43808912
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid (CID 125114914) is (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid?
The InChIKey is WZCCJMKRDRVLJD-IMTBSYHQSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-3-6(2)9(11(16)17)12-4-7(13(18)19)10(15)8(5-12)14(20)21/h4-6,9H,3H2,1-2H3,(H,16,17)/t6-,9+/m0/s1.
What are the key properties of (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid?
(2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid has a molecular weight of 299.24 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,5-dinitro-4-oxo-1-pyridinyl)-3-methylpentanoic acid is sourced from PubChem (CID 125114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).