[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate

C23H26BrNO6S — CID 23778792

IUPAC[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)C(C)(C)CCOC(=O)CS)cc1
InChIInChI=1S/C23H26BrNO6S/c1-14(26)15-4-7-17(8-5-15)25-22(29)31-21(18-12-16(24)6-9-19(18)27)23(2,3)10-11-30-20(28)13-32/h4-9,12,21,27,32H,10-11,13H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyISEMXNZHJHENOQ-OAQYLSRUSA-N
MW524.43 g/mol
LogP5.54
Rot. Bonds9

About [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate

[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate (PubChem CID 23778792) has the molecular formula C23H26BrNO6S and a molecular weight of 524.43 g/mol. Its IUPAC name is [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
PubChem CID23778792
Molecular FormulaC23H26BrNO6S
Molecular Weight524.43 g/mol
Exact Mass523.07
IUPAC Name[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)C(C)(C)CCOC(=O)CS)cc1
InChIInChI=1S/C23H26BrNO6S/c1-14(26)15-4-7-17(8-5-15)25-22(29)31-21(18-12-16(24)6-9-19(18)27)23(2,3)10-11-30-20(28)13-32/h4-9,12,21,27,32H,10-11,13H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyISEMXNZHJHENOQ-OAQYLSRUSA-N
XLogP5.54
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920364
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23920642
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(4R)-4-(benzoylcarbamoyloxy)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23836376
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23836490
[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23892491
[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23920371

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The IUPAC name of [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate (CID 23778792) is [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate is CC(=O)c1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)C(C)(C)CCOC(=O)CS)cc1.
What is the InChIKey of [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate?
The InChIKey is ISEMXNZHJHENOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26BrNO6S/c1-14(26)15-4-7-17(8-5-15)25-22(29)31-21(18-12-16(24)6-9-19(18)27)23(2,3)10-11-30-20(28)13-32/h4-9,12,21,27,32H,10-11,13H2,1-3H3,(H,25,29)/t21-/m1/s1.
What are the key properties of [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate?
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate has a molecular weight of 524.43 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).