3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid

C15H17N3O5 — CID 87577154

IUPAC3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
SMILESCC(C)[C@H](C)Nc1c(Nc2ccnc(C(=O)O)c2O)c(=O)c1=O
InChIInChI=1S/C15H17N3O5/c1-6(2)7(3)17-9-10(14(21)13(9)20)18-8-4-5-16-11(12(8)19)15(22)23/h4-7,17,19H,1-3H3,(H,16,18)(H,22,23)/t7-/m0/s1
InChIKeyHZYZHPBDEOXNBH-ZETCQYMHSA-N
MW319.32 g/mol
LogP1.28
Rot. Bonds6

About 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid

3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid (PubChem CID 87577154) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
PubChem CID87577154
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
SMILESCC(C)[C@H](C)Nc1c(Nc2ccnc(C(=O)O)c2O)c(=O)c1=O
InChIInChI=1S/C15H17N3O5/c1-6(2)7(3)17-9-10(14(21)13(9)20)18-8-4-5-16-11(12(8)19)15(22)23/h4-7,17,19H,1-3H3,(H,16,18)(H,22,23)/t7-/m0/s1
InChIKeyHZYZHPBDEOXNBH-ZETCQYMHSA-N
XLogP1.28
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid (CID 87577154) is 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid is CC(C)[C@H](C)Nc1c(Nc2ccnc(C(=O)O)c2O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is HZYZHPBDEOXNBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-6(2)7(3)17-9-10(14(21)13(9)20)18-8-4-5-16-11(12(8)19)15(22)23/h4-7,17,19H,1-3H3,(H,16,18)(H,22,23)/t7-/m0/s1.
What are the key properties of 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 87577154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).