2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

C18H16N2O5 — CID 129027240

IUPAC2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccccc1OCC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIInChI=1S/C18H16N2O5/c1-12-5-2-3-7-15(12)25-8-4-6-13-9-14(21)17(19-10-13)18(24)20-11-16(22)23/h2-3,5,7,9-10,21H,8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyGJTRPZKFLNCFRV-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.34
Rot. Bonds5

About 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027240) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID129027240
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccccc1OCC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIInChI=1S/C18H16N2O5/c1-12-5-2-3-7-15(12)25-8-4-6-13-9-14(21)17(19-10-13)18(24)20-11-16(22)23/h2-3,5,7,9-10,21H,8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyGJTRPZKFLNCFRV-UHFFFAOYSA-N
XLogP1.34
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

Ddo-3055
CID 129027150
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 468590
US8598210, Table XV, 4
CID 24891734
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2714935
Pyridine-2-carboxylic acid [2-(2-o-tolyloxy-acetylamino)-ethyl]-amide
CID 2989437
US10889546, Example 33
CID 129027148
US10889546, Example 5
CID 129027154
US10889546, Example 57
CID 129027242
US10889546, Example 45
CID 129027275
US10889546, Example 34
CID 129027314
US10889546, Example 36
CID 129027315
2-[[3-Hydroxy-5-[3-(4-methoxyphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 129027316

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (CID 129027240) is 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is Cc1ccccc1OCC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1.
What is the InChIKey of 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is GJTRPZKFLNCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12-5-2-3-7-15(12)25-8-4-6-13-9-14(21)17(19-10-13)18(24)20-11-16(22)23/h2-3,5,7,9-10,21H,8,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[3-(2-methylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).