[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate

C22H23Br2NO6S — CID 23948362

IUPAC[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@H](C)CCOC(=O)CS)cc1
InChIInChI=1S/C22H23Br2NO6S/c1-12(7-8-30-19(27)11-32)21(17-9-15(23)10-18(24)20(17)28)31-22(29)25-16-5-3-14(4-6-16)13(2)26/h3-6,9-10,12,21,28,32H,7-8,11H2,1-2H3,(H,25,29)/t12-,21+/m1/s1
InChIKeyVMWRPKZHIZVEBY-GTJPDFRWSA-N
MW589.30 g/mol
LogP5.91
Rot. Bonds9

About [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate

[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23948362) has the molecular formula C22H23Br2NO6S and a molecular weight of 589.30 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
PubChem CID23948362
Molecular FormulaC22H23Br2NO6S
Molecular Weight589.30 g/mol
Exact Mass586.96
IUPAC Name[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@H](C)CCOC(=O)CS)cc1
InChIInChI=1S/C22H23Br2NO6S/c1-12(7-8-30-19(27)11-32)21(17-9-15(23)10-18(24)20(17)28)31-22(29)25-16-5-3-14(4-6-16)13(2)26/h3-6,9-10,12,21,28,32H,7-8,11H2,1-2H3,(H,25,29)/t12-,21+/m1/s1
InChIKeyVMWRPKZHIZVEBY-GTJPDFRWSA-N
XLogP5.91
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.30
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23892491
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778753
[(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
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate (CID 23948362) is [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate is CC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@H](C)CCOC(=O)CS)cc1.
What is the InChIKey of [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is VMWRPKZHIZVEBY-GTJPDFRWSA-N. The full InChI is InChI=1S/C22H23Br2NO6S/c1-12(7-8-30-19(27)11-32)21(17-9-15(23)10-18(24)20(17)28)31-22(29)25-16-5-3-14(4-6-16)13(2)26/h3-6,9-10,12,21,28,32H,7-8,11H2,1-2H3,(H,25,29)/t12-,21+/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate?
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 589.30 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23948362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).