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

C18H17N3O4 — CID 162656482

IUPAC2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCN(CC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-21(14-7-3-2-4-8-14)9-5-6-13-10-15(22)17(19-11-13)18(25)20-12-16(23)24/h2-4,7-8,10-11,22H,9,12H2,1H3,(H,20,25)(H,23,24)
InChIKeyFMLMAZYUTBIGMZ-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.09
Rot. Bonds5

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

2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 162656482) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID162656482
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESCN(CC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-21(14-7-3-2-4-8-14)9-5-6-13-10-15(22)17(19-11-13)18(25)20-12-16(23)24/h2-4,7-8,10-11,22H,9,12H2,1H3,(H,20,25)(H,23,24)
InChIKeyFMLMAZYUTBIGMZ-UHFFFAOYSA-N
XLogP1.09
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.09
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-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (CID 162656482) is 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is CN(CC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1)c1ccccc1.
What is the InChIKey of 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is FMLMAZYUTBIGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21(14-7-3-2-4-8-14)9-5-6-13-10-15(22)17(19-11-13)18(25)20-12-16(23)24/h2-4,7-8,10-11,22H,9,12H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[3-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 1.09, 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-(N-methylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).