4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C20H28N2O4S — CID 91478969

IUPAC4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESNc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C20H28N2O4S/c21-16-4-1-3-15(13-16)14-18(23)8-6-17-7-9-19(24)22(17)10-12-27-11-2-5-20(25)26/h1,3-4,6,8,13,17-18,23H,2,5,7,9-12,14,21H2,(H,25,26)/t17-,18+/m0/s1
InChIKeySUHXKNXNJRRXDL-ZWKOTPCHSA-N
MW392.52 g/mol
LogP2.32
Rot. Bonds11

About 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 91478969) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID91478969
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESNc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C20H28N2O4S/c21-16-4-1-3-15(13-16)14-18(23)8-6-17-7-9-19(24)22(17)10-12-27-11-2-5-20(25)26/h1,3-4,6,8,13,17-18,23H,2,5,7,9-12,14,21H2,(H,25,26)/t17-,18+/m0/s1
InChIKeySUHXKNXNJRRXDL-ZWKOTPCHSA-N
XLogP2.32
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
4-[2-[(2R)-2-[(E,3S)-4-[3-(1,3-dihydroisoindol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57894108
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57893952
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57893960
4-[2-[(2R)-2-[(E,3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57894090
2-Cyano-3-[3-ethyl-5-[2-[3-(2-hydroxyethyl)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoic acid
CID 59202931
3-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
CID 90701614
4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 90962376
4-[2-[(2R)-2-[(3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 90987795
2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 91230046

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 91478969) is 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is Nc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is SUHXKNXNJRRXDL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O4S/c21-16-4-1-3-15(13-16)14-18(23)8-6-17-7-9-19(24)22(17)10-12-27-11-2-5-20(25)26/h1,3-4,6,8,13,17-18,23H,2,5,7,9-12,14,21H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 392.52 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 91478969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).