[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate

C22H25NO7S — CID 23836320

IUPAC[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CCOC(=O)CS)cc1O
InChIInChI=1S/C22H25NO7S/c1-14(10-11-29-19(25)13-31)20(16-8-9-18(28-2)17(24)12-16)30-22(27)23-21(26)15-6-4-3-5-7-15/h3-9,12,14,20,24,31H,10-11,13H2,1-2H3,(H,23,26,27)/t14-,20-/m1/s1
InChIKeyDJVNUNPAJZTIIA-JLTOFOAXSA-N
MW447.51 g/mol
LogP3.51
Rot. Bonds9

About [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate

[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23836320) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
PubChem CID23836320
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CCOC(=O)CS)cc1O
InChIInChI=1S/C22H25NO7S/c1-14(10-11-29-19(25)13-31)20(16-8-9-18(28-2)17(24)12-16)30-22(27)23-21(26)15-6-4-3-5-7-15/h3-9,12,14,20,24,31H,10-11,13H2,1-2H3,(H,23,26,27)/t14-,20-/m1/s1
InChIKeyDJVNUNPAJZTIIA-JLTOFOAXSA-N
XLogP3.51
TPSA111.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23778546
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
CID 23892658
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate (CID 23836320) is [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate is COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CCOC(=O)CS)cc1O.
What is the InChIKey of [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is DJVNUNPAJZTIIA-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-14(10-11-29-19(25)13-31)20(16-8-9-18(28-2)17(24)12-16)30-22(27)23-21(26)15-6-4-3-5-7-15/h3-9,12,14,20,24,31H,10-11,13H2,1-2H3,(H,23,26,27)/t14-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 447.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23836320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).