2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

C18H31NO4S — CID 69355887

IUPAC2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCSCC(=O)O
InChIInChI=1S/C18H31NO4S/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
InChIKeyQKONIZYBOXXISK-OZVGAOPWSA-N
MW357.52 g/mol
LogP3.07
Rot. Bonds13

About 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (PubChem CID 69355887) has the molecular formula C18H31NO4S and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
PubChem CID69355887
Molecular FormulaC18H31NO4S
Molecular Weight357.52 g/mol
Exact Mass357.20
IUPAC Name2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCSCC(=O)O
InChIInChI=1S/C18H31NO4S/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
InChIKeyQKONIZYBOXXISK-OZVGAOPWSA-N
XLogP3.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.07
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'}

Analyze 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic 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

4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
CID 10155288
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-3-methylbutanoic acid
CID 10109784
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
CID 13366082
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
CID 67411919

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (CID 69355887) is 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The InChIKey is QKONIZYBOXXISK-OZVGAOPWSA-N. The full InChI is InChI=1S/C18H31NO4S/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid has a molecular weight of 357.52 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is sourced from PubChem (CID 69355887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).