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

C21H29NO4S — CID 90701614

IUPAC3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)10-8-18-9-11-20(24)22(18)13-4-5-14-27-15-12-21(25)26/h1-3,6-8,10,18-19,23H,4-5,9,11-16H2,(H,25,26)/t18-,19?/m0/s1
InChIKeyGYDHQUSXESKSIV-OYKVQYDMSA-N
MW391.53 g/mol
LogP3.13
Rot. Bonds12

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

3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid (PubChem CID 90701614) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
PubChem CID90701614
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)10-8-18-9-11-20(24)22(18)13-4-5-14-27-15-12-21(25)26/h1-3,6-8,10,18-19,23H,4-5,9,11-16H2,(H,25,26)/t18-,19?/m0/s1
InChIKeyGYDHQUSXESKSIV-OYKVQYDMSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.13
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 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The IUPAC name of 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid (CID 90701614) is 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The canonical SMILES for 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid is O=C(O)CCSCCCCN1C(=O)CC[C@@H]1C=CC(O)Cc1ccccc1.
What is the InChIKey of 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The InChIKey is GYDHQUSXESKSIV-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)10-8-18-9-11-20(24)22(18)13-4-5-14-27-15-12-21(25)26/h1-3,6-8,10,18-19,23H,4-5,9,11-16H2,(H,25,26)/t18-,19?/m0/s1.
What are the key properties of 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid has a molecular weight of 391.53 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid is sourced from PubChem (CID 90701614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).