2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid

C16H12N2O4 — CID 129027154

IUPAC2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H12N2O4/c19-13-8-12(7-6-11-4-2-1-3-5-11)9-17-15(13)16(22)18-10-14(20)21/h1-5,8-9,19H,10H2,(H,18,22)(H,20,21)
InChIKeyCGPWZNHNTAXMDQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.00
Rot. Bonds3

About 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027154) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid
PubChem CID129027154
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H12N2O4/c19-13-8-12(7-6-11-4-2-1-3-5-11)9-17-15(13)16(22)18-10-14(20)21/h1-5,8-9,19H,10H2,(H,18,22)(H,20,21)
InChIKeyCGPWZNHNTAXMDQ-UHFFFAOYSA-N
XLogP1.00
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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[(1-Benzyl-5-hydroxy-3-methyl-2-oxo-1,2-dihydro-[1,7]naphthyridine-6-carbonyl)-amino]-acetic acid
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5-[[(4-Fluorophenyl)methylamino]methyl]-3-hydroxy-4-(hydroxymethyl)pyridine-2-carbohydroxamic acid
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US10889546, Example 35
CID 129027240
US10889546, Example 57
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US10889546, Example 4
CID 129027310

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid (CID 129027154) is 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#Cc2ccccc2)cc1O.
What is the InChIKey of 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is CGPWZNHNTAXMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-13-8-12(7-6-11-4-2-1-3-5-11)9-17-15(13)16(22)18-10-14(20)21/h1-5,8-9,19H,10H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-(2-phenylethynyl)pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).