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

C25H22N4O5 — CID 4887312

IUPAC3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C25H22N4O5/c30-18-12-10-17(11-13-18)14-21(25(33)34)26-23(31)22(15-16-6-2-1-3-7-16)29-24(32)19-8-4-5-9-20(19)27-28-29/h1-13,21-22,30H,14-15H2,(H,26,31)(H,33,34)
InChIKeyIBAWILCHYWFEHE-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.09
Rot. Bonds8

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

3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 4887312) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID4887312
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C25H22N4O5/c30-18-12-10-17(11-13-18)14-21(25(33)34)26-23(31)22(15-16-6-2-1-3-7-16)29-24(32)19-8-4-5-9-20(19)27-28-29/h1-13,21-22,30H,14-15H2,(H,26,31)(H,33,34)
InChIKeyIBAWILCHYWFEHE-UHFFFAOYSA-N
XLogP2.09
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
CID 4835706
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70006715

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (CID 4887312) is 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is IBAWILCHYWFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c30-18-12-10-17(11-13-18)14-21(25(33)34)26-23(31)22(15-16-6-2-1-3-7-16)29-24(32)19-8-4-5-9-20(19)27-28-29/h1-13,21-22,30H,14-15H2,(H,26,31)(H,33,34).
What are the key properties of 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 458.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 4887312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).