2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid

C14H14N4O6 — CID 4894424

IUPAC2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H14N4O6/c19-11(15-10(14(23)24)5-6-12(20)21)7-18-13(22)8-3-1-2-4-9(8)16-17-18/h1-4,10H,5-7H2,(H,15,19)(H,20,21)(H,23,24)
InChIKeyRDUWCBAWUHFGHR-UHFFFAOYSA-N
MW334.29 g/mol
LogP-0.77
Rot. Bonds7

About 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid

2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid (PubChem CID 4894424) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
PubChem CID4894424
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H14N4O6/c19-11(15-10(14(23)24)5-6-12(20)21)7-18-13(22)8-3-1-2-4-9(8)16-17-18/h1-4,10H,5-7H2,(H,15,19)(H,20,21)(H,23,24)
InChIKeyRDUWCBAWUHFGHR-UHFFFAOYSA-N
XLogP-0.77
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
CID 4887259
N-(4-anilinophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 46554459
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid (CID 4894424) is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid?
The InChIKey is RDUWCBAWUHFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6/c19-11(15-10(14(23)24)5-6-12(20)21)7-18-13(22)8-3-1-2-4-9(8)16-17-18/h1-4,10H,5-7H2,(H,15,19)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid?
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid has a molecular weight of 334.29 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 4894424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).