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

C19H18N2O5 — CID 129027315

IUPAC2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESCCc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIInChI=1S/C19H18N2O5/c1-2-13-5-7-15(8-6-13)26-9-3-4-14-10-16(22)18(20-11-14)19(25)21-12-17(23)24/h5-8,10-11,22H,2,9,12H2,1H3,(H,21,25)(H,23,24)
InChIKeyMDOOZZDDDTVZTE-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.59
Rot. Bonds6

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

2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027315) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID129027315
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESCCc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIInChI=1S/C19H18N2O5/c1-2-13-5-7-15(8-6-13)26-9-3-4-14-10-16(22)18(20-11-14)19(25)21-12-17(23)24/h5-8,10-11,22H,2,9,12H2,1H3,(H,21,25)(H,23,24)
InChIKeyMDOOZZDDDTVZTE-UHFFFAOYSA-N
XLogP1.59
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 129027315) is 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is CCc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is MDOOZZDDDTVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-13-5-7-15(8-6-13)26-9-3-4-14-10-16(22)18(20-11-14)19(25)21-12-17(23)24/h5-8,10-11,22H,2,9,12H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-ethylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).