3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid

C22H24FNO4S — CID 10136731

IUPAC3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H24FNO4S/c23-16-3-1-15(2-4-16)13-18(25)7-5-17-6-11-21(26)24(17)14-20-9-8-19(29-20)10-12-22(27)28/h1-5,7-9,17-18,25H,6,10-14H2,(H,27,28)/b7-5+/t17-,18+/m0/s1
InChIKeyOOUYHWCTLRPFDA-AAXUHFPESA-N
MW417.50 g/mol
LogP3.56
Rot. Bonds9

About 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid

3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid (PubChem CID 10136731) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
PubChem CID10136731
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C22H24FNO4S/c23-16-3-1-15(2-4-16)13-18(25)7-5-17-6-11-21(26)24(17)14-20-9-8-19(29-20)10-12-22(27)28/h1-5,7-9,17-18,25H,6,10-14H2,(H,27,28)/b7-5+/t17-,18+/m0/s1
InChIKeyOOUYHWCTLRPFDA-AAXUHFPESA-N
XLogP3.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid (CID 10136731) is 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid is O=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)cc2)s1.
What is the InChIKey of 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The InChIKey is OOUYHWCTLRPFDA-AAXUHFPESA-N. The full InChI is InChI=1S/C22H24FNO4S/c23-16-3-1-15(2-4-16)13-18(25)7-5-17-6-11-21(26)24(17)14-20-9-8-19(29-20)10-12-22(27)28/h1-5,7-9,17-18,25H,6,10-14H2,(H,27,28)/b7-5+/t17-,18+/m0/s1.
What are the key properties of 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 10136731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).