2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

C20H27NO4S — CID 91230046

IUPAC2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C20H27NO4S/c22-18(14-16-6-2-1-3-7-16)10-8-17-9-11-19(23)21(17)12-4-5-13-26-15-20(24)25/h1-3,6-8,10,17-18,22H,4-5,9,11-15H2,(H,24,25)/t17-,18?/m0/s1
InChIKeyAFVYXQHLVZPGPW-ZENAZSQFSA-N
MW377.51 g/mol
LogP2.74
Rot. Bonds11

About 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (PubChem CID 91230046) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
PubChem CID91230046
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C20H27NO4S/c22-18(14-16-6-2-1-3-7-16)10-8-17-9-11-19(23)21(17)12-4-5-13-26-15-20(24)25/h1-3,6-8,10,17-18,22H,4-5,9,11-15H2,(H,24,25)/t17-,18?/m0/s1
InChIKeyAFVYXQHLVZPGPW-ZENAZSQFSA-N
XLogP2.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (CID 91230046) is 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is O=C(O)CSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1.
What is the InChIKey of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The InChIKey is AFVYXQHLVZPGPW-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H27NO4S/c22-18(14-16-6-2-1-3-7-16)10-8-17-9-11-19(23)21(17)12-4-5-13-26-15-20(24)25/h1-3,6-8,10,17-18,22H,4-5,9,11-15H2,(H,24,25)/t17-,18?/m0/s1.
What are the key properties of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid has a molecular weight of 377.51 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is sourced from PubChem (CID 91230046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).