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

C19H18N4O4 — CID 4892290

IUPAC2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
SMILESCCC(NC(=O)C(c1ccccc1)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C19H18N4O4/c1-2-14(19(26)27)20-17(24)16(12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-15(13)21-22-23/h3-11,14,16H,2H2,1H3,(H,20,24)(H,26,27)
InChIKeyUJZFTMNNLIUMAI-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.36
Rot. Bonds6

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

2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid (PubChem CID 4892290) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
PubChem CID4892290
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
SMILESCCC(NC(=O)C(c1ccccc1)n1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C19H18N4O4/c1-2-14(19(26)27)20-17(24)16(12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-15(13)21-22-23/h3-11,14,16H,2H2,1H3,(H,20,24)(H,26,27)
InChIKeyUJZFTMNNLIUMAI-UHFFFAOYSA-N
XLogP1.36
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
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)-3-phenylpropanoyl]amino]pentanedioic acid
CID 4887259
4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
CID 4972870
2-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 119223934
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7618525
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid (CID 4892290) is 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid is CCC(NC(=O)C(c1ccccc1)n1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid?
The InChIKey is UJZFTMNNLIUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-2-14(19(26)27)20-17(24)16(12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-15(13)21-22-23/h3-11,14,16H,2H2,1H3,(H,20,24)(H,26,27).
What are the key properties of 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid?
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid has a molecular weight of 366.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid is sourced from PubChem (CID 4892290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).