4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid

C18H24N4O4S — CID 4972870

IUPAC4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
SMILESCSCCC(C(=O)NC(CC(C)C)C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)10-14(18(25)26)19-16(23)15(8-9-27-3)22-17(24)12-6-4-5-7-13(12)20-21-22/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,23)(H,25,26)
InChIKeyWBRPWBVMEFVYOZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.70
Rot. Bonds9

About 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid

4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid (PubChem CID 4972870) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
PubChem CID4972870
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
SMILESCSCCC(C(=O)NC(CC(C)C)C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)10-14(18(25)26)19-16(23)15(8-9-27-3)22-17(24)12-6-4-5-7-13(12)20-21-22/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,23)(H,25,26)
InChIKeyWBRPWBVMEFVYOZ-UHFFFAOYSA-N
XLogP1.70
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
CID 4887259
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4887312
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 4970961
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73256694
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid (CID 4972870) is 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid is CSCCC(C(=O)NC(CC(C)C)C(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid?
The InChIKey is WBRPWBVMEFVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-11(2)10-14(18(25)26)19-16(23)15(8-9-27-3)22-17(24)12-6-4-5-7-13(12)20-21-22/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,23)(H,25,26).
What are the key properties of 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid?
4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid has a molecular weight of 392.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 4972870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).