4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C23H33NO5S — CID 10003118

IUPAC4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C23H33NO5S/c1-29-17-19-6-2-5-18(15-19)16-21(25)11-10-20-7-3-8-22(26)24(20)12-14-30-13-4-9-23(27)28/h2,5-6,10-11,15,20-21,25H,3-4,7-9,12-14,16-17H2,1H3,(H,27,28)/b11-10+/t20-,21-/m1/s1
InChIKeyKUQBIVNMUSAYOR-VRDGUJSXSA-N
MW435.59 g/mol
LogP3.27
Rot. Bonds13

About 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 10003118) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID10003118
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C23H33NO5S/c1-29-17-19-6-2-5-18(15-19)16-21(25)11-10-20-7-3-8-22(26)24(20)12-14-30-13-4-9-23(27)28/h2,5-6,10-11,15,20-21,25H,3-4,7-9,12-14,16-17H2,1H3,(H,27,28)/b11-10+/t20-,21-/m1/s1
InChIKeyKUQBIVNMUSAYOR-VRDGUJSXSA-N
XLogP3.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 10003118) is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is COCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is KUQBIVNMUSAYOR-VRDGUJSXSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-29-17-19-6-2-5-18(15-19)16-21(25)11-10-20-7-3-8-22(26)24(20)12-14-30-13-4-9-23(27)28/h2,5-6,10-11,15,20-21,25H,3-4,7-9,12-14,16-17H2,1H3,(H,27,28)/b11-10+/t20-,21-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 435.59 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10003118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).