[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

C22H27NO7S2 — CID 23836327

IUPAC[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](CCOC(=O)CS)OC)cc1O
InChIInChI=1S/C22H27NO7S2/c1-27-18-9-4-14(12-17(18)24)21(19(28-2)10-11-29-20(25)13-31)30-22(26)23-15-5-7-16(32-3)8-6-15/h4-9,12,19,21,24,31H,10-11,13H2,1-3H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyXNNOSHNEDCTNPL-FPOVZHCZSA-N
MW481.59 g/mol
LogP4.29
Rot. Bonds11

About [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (PubChem CID 23836327) has the molecular formula C22H27NO7S2 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
PubChem CID23836327
Molecular FormulaC22H27NO7S2
Molecular Weight481.59 g/mol
Exact Mass481.12
IUPAC Name[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](CCOC(=O)CS)OC)cc1O
InChIInChI=1S/C22H27NO7S2/c1-27-18-9-4-14(12-17(18)24)21(19(28-2)10-11-29-20(25)13-31)30-22(26)23-15-5-7-16(32-3)8-6-15/h4-9,12,19,21,24,31H,10-11,13H2,1-3H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyXNNOSHNEDCTNPL-FPOVZHCZSA-N
XLogP4.29
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate 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

[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892225
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
CID 23864916
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (CID 23836327) is [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is COc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](CCOC(=O)CS)OC)cc1O.
What is the InChIKey of [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The InChIKey is XNNOSHNEDCTNPL-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H27NO7S2/c1-27-18-9-4-14(12-17(18)24)21(19(28-2)10-11-29-20(25)13-31)30-22(26)23-15-5-7-16(32-3)8-6-15/h4-9,12,19,21,24,31H,10-11,13H2,1-3H3,(H,23,26)/t19-,21-/m0/s1.
What are the key properties of [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate has a molecular weight of 481.59 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23836327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).