2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid

C24H27NO4 — CID 10271903

IUPAC2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C24H27NO4/c1-17-4-2-5-18(12-17)14-22(26)10-8-21-9-11-23(27)25(21)16-20-7-3-6-19(13-20)15-24(28)29/h2-8,10,12-13,21-22,26H,9,11,14-16H2,1H3,(H,28,29)/b10-8+/t21-,22+/m0/s1
InChIKeyPLTQLAIXNAHXJI-PCBIHFGQSA-N
MW393.48 g/mol
LogP3.27
Rot. Bonds8

About 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid

2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 10271903) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
PubChem CID10271903
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C24H27NO4/c1-17-4-2-5-18(12-17)14-22(26)10-8-21-9-11-23(27)25(21)16-20-7-3-6-19(13-20)15-24(28)29/h2-8,10,12-13,21-22,26H,9,11,14-16H2,1H3,(H,28,29)/b10-8+/t21-,22+/m0/s1
InChIKeyPLTQLAIXNAHXJI-PCBIHFGQSA-N
XLogP3.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid (CID 10271903) is 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid is Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is PLTQLAIXNAHXJI-PCBIHFGQSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-4-2-5-18(12-17)14-22(26)10-8-21-9-11-23(27)25(21)16-20-7-3-6-19(13-20)15-24(28)29/h2-8,10,12-13,21-22,26H,9,11,14-16H2,1H3,(H,28,29)/b10-8+/t21-,22+/m0/s1.
What are the key properties of 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid?
2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 10271903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).