[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

C20H21Br2NO5S — CID 23892491

IUPAC[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C20H21Br2NO5S/c1-12-4-6-14(7-5-12)23-20(26)28-17(3-2-8-27-18(24)11-29)15-9-13(21)10-16(22)19(15)25/h4-7,9-10,17,25,29H,2-3,8,11H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyOMANMFWICNLHBI-QGZVFWFLSA-N
MW547.27 g/mol
LogP5.77
Rot. Bonds8

About [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (PubChem CID 23892491) has the molecular formula C20H21Br2NO5S and a molecular weight of 547.27 g/mol. Its IUPAC name is [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
PubChem CID23892491
Molecular FormulaC20H21Br2NO5S
Molecular Weight547.27 g/mol
Exact Mass544.95
IUPAC Name[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C20H21Br2NO5S/c1-12-4-6-14(7-5-12)23-20(26)28-17(3-2-8-27-18(24)11-29)15-9-13(21)10-16(22)19(15)25/h4-7,9-10,17,25,29H,2-3,8,11H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyOMANMFWICNLHBI-QGZVFWFLSA-N
XLogP5.77
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.27
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23807774
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23808165
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23892710
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
[(E,1S,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (CID 23892491) is [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is Cc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The InChIKey is OMANMFWICNLHBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21Br2NO5S/c1-12-4-6-14(7-5-12)23-20(26)28-17(3-2-8-27-18(24)11-29)15-9-13(21)10-16(22)19(15)25/h4-7,9-10,17,25,29H,2-3,8,11H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate has a molecular weight of 547.27 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).