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

C11H11N3O3S — CID 120525695

IUPAC3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)N=S=N2)C(=O)O
InChIInChI=1S/C11H11N3O3S/c1-6(11(16)17)5-12-10(15)7-2-3-8-9(4-7)14-18-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyVOPPPYBJCLQDQG-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.86
Rot. Bonds4

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

3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid (PubChem CID 120525695) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 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)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid
PubChem CID120525695
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)N=S=N2)C(=O)O
InChIInChI=1S/C11H11N3O3S/c1-6(11(16)17)5-12-10(15)7-2-3-8-9(4-7)14-18-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyVOPPPYBJCLQDQG-UHFFFAOYSA-N
XLogP1.86
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid
CID 120520812
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263
2-methyl-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 106752586
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
2-methyl-3-(quinoline-6-carbonylamino)propanoic acid
CID 55126598
2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119237016
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
2-methyl-3-[(6-oxopyran-3-carbonyl)amino]propanoic acid
CID 62675301
2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505

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)-2-methylpropanoic acid?
The IUPAC name of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid (CID 120525695) is 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic 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)-2-methylpropanoic acid?
The canonical SMILES for 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)c1ccc2c(c1)N=S=N2)C(=O)O.
What is the InChIKey of 3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid?
The InChIKey is VOPPPYBJCLQDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-6(11(16)17)5-12-10(15)7-2-3-8-9(4-7)14-18-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17).
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)-2-methylpropanoic acid?
3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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)-2-methylpropanoic acid is sourced from PubChem (CID 120525695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).