[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate

C28H29NO8S — CID 23807630

IUPAC[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O
InChIInChI=1S/C28H29NO8S/c1-18(30)19-8-11-21(12-9-19)29-28(33)37-27(20-10-13-24(34-2)23(31)16-20)25(14-15-35-26(32)17-38)36-22-6-4-3-5-7-22/h3-13,16,25,27,31,38H,14-15,17H2,1-2H3,(H,29,33)/t25-,27-/m1/s1
InChIKeyYFGRTOSHVLSZMN-XNMGPUDCSA-N
MW539.61 g/mol
LogP5.20
Rot. Bonds12

About [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate

[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate (PubChem CID 23807630) has the molecular formula C28H29NO8S and a molecular weight of 539.61 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
PubChem CID23807630
Molecular FormulaC28H29NO8S
Molecular Weight539.61 g/mol
Exact Mass539.16
IUPAC Name[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O
InChIInChI=1S/C28H29NO8S/c1-18(30)19-8-11-21(12-9-19)29-28(33)37-27(20-10-13-24(34-2)23(31)16-20)25(14-15-35-26(32)17-38)36-22-6-4-3-5-7-22/h3-13,16,25,27,31,38H,14-15,17H2,1-2H3,(H,29,33)/t25-,27-/m1/s1
InChIKeyYFGRTOSHVLSZMN-XNMGPUDCSA-N
XLogP5.20
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate (CID 23807630) is [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate is COc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1O.
What is the InChIKey of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
The InChIKey is YFGRTOSHVLSZMN-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H29NO8S/c1-18(30)19-8-11-21(12-9-19)29-28(33)37-27(20-10-13-24(34-2)23(31)16-20)25(14-15-35-26(32)17-38)36-22-6-4-3-5-7-22/h3-13,16,25,27,31,38H,14-15,17H2,1-2H3,(H,29,33)/t25-,27-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate?
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate has a molecular weight of 539.61 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 23807630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).