2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C18H14N2O6 — CID 129027280

IUPAC2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=Cc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H14N2O6/c21-11-12-3-5-14(6-4-12)26-7-1-2-13-8-15(22)17(19-9-13)18(25)20-10-16(23)24/h3-6,8-9,11,22H,7,10H2,(H,20,25)(H,23,24)
InChIKeyZDABXJGFMCZXMO-UHFFFAOYSA-N
MW354.32 g/mol
LogP0.84
Rot. Bonds6

About 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027280) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID129027280
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=Cc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H14N2O6/c21-11-12-3-5-14(6-4-12)26-7-1-2-13-8-15(22)17(19-9-13)18(25)20-10-16(23)24/h3-6,8-9,11,22H,7,10H2,(H,20,25)(H,23,24)
InChIKeyZDABXJGFMCZXMO-UHFFFAOYSA-N
XLogP0.84
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 129027280) is 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=Cc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is ZDABXJGFMCZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-11-12-3-5-14(6-4-12)26-7-1-2-13-8-15(22)17(19-9-13)18(25)20-10-16(23)24/h3-6,8-9,11,22H,7,10H2,(H,20,25)(H,23,24).
What are the key properties of 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).