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

C16H19N3O5 — CID 70833652

IUPAC3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
SMILESCOc1c(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)ccnc1C(=O)O
InChIInChI=1S/C16H19N3O5/c1-7(2)8(3)18-10-11(14(21)13(10)20)19-9-5-6-17-12(16(22)23)15(9)24-4/h5-8,18H,1-4H3,(H,17,19)(H,22,23)/t8-/m0/s1
InChIKeyJHXBTEQGXGLVAL-QMMMGPOBSA-N
MW333.34 g/mol
LogP1.58
Rot. Bonds7

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

3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid (PubChem CID 70833652) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
PubChem CID70833652
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid
SMILESCOc1c(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)ccnc1C(=O)O
InChIInChI=1S/C16H19N3O5/c1-7(2)8(3)18-10-11(14(21)13(10)20)19-9-5-6-17-12(16(22)23)15(9)24-4/h5-8,18H,1-4H3,(H,17,19)(H,22,23)/t8-/m0/s1
InChIKeyJHXBTEQGXGLVAL-QMMMGPOBSA-N
XLogP1.58
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
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-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid (CID 70833652) is 3-methoxy-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-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid is COc1c(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)ccnc1C(=O)O.
What is the InChIKey of 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is JHXBTEQGXGLVAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-7(2)8(3)18-10-11(14(21)13(10)20)19-9-5-6-17-12(16(22)23)15(9)24-4/h5-8,18H,1-4H3,(H,17,19)(H,22,23)/t8-/m0/s1.
What are the key properties of 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid?
3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 70833652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).