4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid

C17H22N4O4 — CID 4970961

IUPAC4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
SMILESCCCCC(C(=O)NCCCC(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H22N4O4/c1-2-3-9-14(16(24)18-11-6-10-15(22)23)21-17(25)12-7-4-5-8-13(12)19-20-21/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyJCBQXUOHLHYVKD-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.50
Rot. Bonds9

About 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid

4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid (PubChem CID 4970961) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
PubChem CID4970961
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
SMILESCCCCC(C(=O)NCCCC(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H22N4O4/c1-2-3-9-14(16(24)18-11-6-10-15(22)23)21-17(25)12-7-4-5-8-13(12)19-20-21/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyJCBQXUOHLHYVKD-UHFFFAOYSA-N
XLogP1.50
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745
4-[[2-(4-oxoquinazolin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4836394
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 4906707
(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7618525
4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
CID 4972870
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
N-[(2S)-2-ethylhexyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879338
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The IUPAC name of 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid (CID 4970961) is 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid is CCCCC(C(=O)NCCCC(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
The InChIKey is JCBQXUOHLHYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-3-9-14(16(24)18-11-6-10-15(22)23)21-17(25)12-7-4-5-8-13(12)19-20-21/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid?
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid is sourced from PubChem (CID 4970961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).