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

C21H20N4O6 — CID 4887259

IUPAC2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C21H20N4O6/c26-18(27)11-10-16(21(30)31)22-19(28)17(12-13-6-2-1-3-7-13)25-20(29)14-8-4-5-9-15(14)23-24-25/h1-9,16-17H,10-12H2,(H,22,28)(H,26,27)(H,30,31)
InChIKeyFZJLKACFTUMKLY-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.01
Rot. Bonds9

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

2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 4887259) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID4887259
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C21H20N4O6/c26-18(27)11-10-16(21(30)31)22-19(28)17(12-13-6-2-1-3-7-13)25-20(29)14-8-4-5-9-15(14)23-24-25/h1-9,16-17H,10-12H2,(H,22,28)(H,26,27)(H,30,31)
InChIKeyFZJLKACFTUMKLY-UHFFFAOYSA-N
XLogP1.01
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4887312
(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)acetyl]amino]pentanedioic acid
CID 4894424
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 4970961
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(2S)-2-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]hexanoic acid
CID 120614831
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid (CID 4887259) is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is FZJLKACFTUMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c26-18(27)11-10-16(21(30)31)22-19(28)17(12-13-6-2-1-3-7-13)25-20(29)14-8-4-5-9-15(14)23-24-25/h1-9,16-17H,10-12H2,(H,22,28)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 424.41 g/mol, XLogP of 1.01, 9 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)-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 4887259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).