2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C17H15N3O4 — CID 129027326

IUPAC2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCNc2ccccc2)cc1O
InChIInChI=1S/C17H15N3O4/c21-14-9-12(5-4-8-18-13-6-2-1-3-7-13)10-19-16(14)17(24)20-11-15(22)23/h1-3,6-7,9-10,18,21H,8,11H2,(H,20,24)(H,22,23)
InChIKeyHTDCXHGZMOAJPP-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.07
Rot. Bonds5

About 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027326) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID129027326
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCNc2ccccc2)cc1O
InChIInChI=1S/C17H15N3O4/c21-14-9-12(5-4-8-18-13-6-2-1-3-7-13)10-19-16(14)17(24)20-11-15(22)23/h1-3,6-7,9-10,18,21H,8,11H2,(H,20,24)(H,22,23)
InChIKeyHTDCXHGZMOAJPP-UHFFFAOYSA-N
XLogP1.07
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 129027326) is 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCNc2ccccc2)cc1O.
What is the InChIKey of 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is HTDCXHGZMOAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-14-9-12(5-4-8-18-13-6-2-1-3-7-13)10-19-16(14)17(24)20-11-15(22)23/h1-3,6-7,9-10,18,21H,8,11H2,(H,20,24)(H,22,23).
What are the key properties of 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 325.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-anilinoprop-1-ynyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).