(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid

C26H21NO4 — CID 58412798

IUPAC(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H21NO4/c1-17(28)24(26(30)31)27-16-22-15-21(13-14-23(22)25(27)29)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-15,17,24,28H,16H2,1H3,(H,30,31)/t17-,24+/m1/s1
InChIKeyZFIPYKPKWNRWMI-OSPHWJPCSA-N
MW411.46 g/mol
LogP3.54
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid

(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 58412798) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID58412798
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H21NO4/c1-17(28)24(26(30)31)27-16-22-15-21(13-14-23(22)25(27)29)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-15,17,24,28H,16H2,1H3,(H,30,31)/t17-,24+/m1/s1
InChIKeyZFIPYKPKWNRWMI-OSPHWJPCSA-N
XLogP3.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid (CID 58412798) is (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid is C[C@@H](O)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is ZFIPYKPKWNRWMI-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H21NO4/c1-17(28)24(26(30)31)27-16-22-15-21(13-14-23(22)25(27)29)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-15,17,24,28H,16H2,1H3,(H,30,31)/t17-,24+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid?
(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 411.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 58412798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).