4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid

C12H13N3O3S — CID 120513841

IUPAC4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C12H13N3O3S/c1-15(6-2-3-11(16)17)12(18)8-4-5-9-10(7-8)14-19-13-9/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyGXAYGTNNWVTGQC-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.35
Rot. Bonds5

About 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid

4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid (PubChem CID 120513841) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
PubChem CID120513841
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C12H13N3O3S/c1-15(6-2-3-11(16)17)12(18)8-4-5-9-10(7-8)14-19-13-9/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyGXAYGTNNWVTGQC-UHFFFAOYSA-N
XLogP2.35
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[1H-indole-6-carbonyl(methyl)amino]butanoic acid
CID 63749646
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 43172408
4-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 43565635
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119173243
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
CID 43240294
4-[methyl-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid
CID 119135807
4-[methyl-[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119346931

Frequently Asked Questions

What is the IUPAC name of 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid (CID 120513841) is 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc2c(c1)N=S=N2.
What is the InChIKey of 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid?
The InChIKey is GXAYGTNNWVTGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15(6-2-3-11(16)17)12(18)8-4-5-9-10(7-8)14-19-13-9/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid?
4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 120513841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).