2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid

C18H16N4O5 — CID 71950958

IUPAC2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NC(C(=O)O)c1ccc(O)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H16N4O5/c1-10(22-17(25)13-4-2-3-5-14(13)20-21-22)16(24)19-15(18(26)27)11-6-8-12(23)9-7-11/h2-10,15,23H,1H3,(H,19,24)(H,26,27)
InChIKeyVYTFPZIOZIJHNA-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.00
Rot. Bonds5

About 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid

2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid (PubChem CID 71950958) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
PubChem CID71950958
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NC(C(=O)O)c1ccc(O)cc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H16N4O5/c1-10(22-17(25)13-4-2-3-5-14(13)20-21-22)16(24)19-15(18(26)27)11-6-8-12(23)9-7-11/h2-10,15,23H,1H3,(H,19,24)(H,26,27)
InChIKeyVYTFPZIOZIJHNA-UHFFFAOYSA-N
XLogP1.00
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 121349793
3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4887312

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid (CID 71950958) is 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid is CC(C(=O)NC(C(=O)O)c1ccc(O)cc1)n1nnc2ccccc2c1=O.
What is the InChIKey of 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid?
The InChIKey is VYTFPZIOZIJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-10(22-17(25)13-4-2-3-5-14(13)20-21-22)16(24)19-15(18(26)27)11-6-8-12(23)9-7-11/h2-10,15,23H,1H3,(H,19,24)(H,26,27).
What are the key properties of 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid?
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid is sourced from PubChem (CID 71950958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).