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

C23H19N3O4 — CID 162648176

IUPAC2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCN(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C23H19N3O4/c27-20-14-17(15-24-22(20)23(30)25-16-21(28)29)8-7-13-26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14-15,27H,13,16H2,(H,25,30)(H,28,29)
InChIKeyVBFGNDIKUZOHHD-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.79
Rot. Bonds6

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

2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 162648176) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID162648176
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCN(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C23H19N3O4/c27-20-14-17(15-24-22(20)23(30)25-16-21(28)29)8-7-13-26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14-15,27H,13,16H2,(H,25,30)(H,28,29)
InChIKeyVBFGNDIKUZOHHD-UHFFFAOYSA-N
XLogP2.79
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.79
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-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (CID 162648176) is 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCN(c2ccccc2)c2ccccc2)cc1O.
What is the InChIKey of 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is VBFGNDIKUZOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-20-14-17(15-24-22(20)23(30)25-16-21(28)29)8-7-13-26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14-15,27H,13,16H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[3-(N-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 401.42 g/mol, XLogP of 2.79, 6 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-phenylanilino)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162648176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).