3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid

C13H15N3O4S — CID 120532233

IUPAC3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C13H15N3O4S/c1-13(7-20-2,6-11(17)18)14-12(19)8-3-4-9-10(5-8)16-21-15-9/h3-5H,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyCSDAVGOPYSTKJW-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.02
Rot. Bonds6

About 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid

3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid (PubChem CID 120532233) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid
PubChem CID120532233
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C13H15N3O4S/c1-13(7-20-2,6-11(17)18)14-12(19)8-3-4-9-10(5-8)16-21-15-9/h3-5H,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyCSDAVGOPYSTKJW-UHFFFAOYSA-N
XLogP2.02
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid with MolForge

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Related Compounds

4-methoxy-3-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]butanoic acid
CID 120532346
4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 120532280
4-methoxy-3-methyl-3-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 120532367
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)naphthalene-2-carboxamide
CID 110003171
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3,4-dimethylbenzamide
CID 110003023
4-methoxy-3-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 120532254
3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532186
4-methoxy-3-methyl-3-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 120532284
4-methoxy-3-methyl-3-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120532298
4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid
CID 120532181
4-methoxy-3-methyl-3-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]butanoic acid
CID 120532376
3-[[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]amino]-4-methoxy-3-methylbutanoic acid
CID 120532327

Frequently Asked Questions

What is the IUPAC name of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid (CID 120532233) is 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2.
What is the InChIKey of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid?
The InChIKey is CSDAVGOPYSTKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-13(7-20-2,6-11(17)18)14-12(19)8-3-4-9-10(5-8)16-21-15-9/h3-5H,6-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid?
3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid has a molecular weight of 309.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120532233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).