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

C24H29NO8S — CID 23749547

IUPAC[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OC)c(O)c1
InChIInChI=1S/C24H29NO8S/c1-4-31-21(11-12-32-22(28)14-34)23(17-7-10-20(30-3)19(27)13-17)33-24(29)25-18-8-5-16(6-9-18)15(2)26/h5-10,13,21,23,27,34H,4,11-12,14H2,1-3H3,(H,25,29)/t21-,23-/m1/s1
InChIKeyKNJRHCVTJPZXMW-FYYLOGMGSA-N
MW491.56 g/mol
LogP4.16
Rot. Bonds12

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

[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate (PubChem CID 23749547) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
PubChem CID23749547
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OC)c(O)c1
InChIInChI=1S/C24H29NO8S/c1-4-31-21(11-12-32-22(28)14-34)23(17-7-10-20(30-3)19(27)13-17)33-24(29)25-18-8-5-16(6-9-18)15(2)26/h5-10,13,21,23,27,34H,4,11-12,14H2,1-3H3,(H,25,29)/t21-,23-/m1/s1
InChIKeyKNJRHCVTJPZXMW-FYYLOGMGSA-N
XLogP4.16
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.16
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]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(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-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(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
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate (CID 23749547) is [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate is CCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OC)c(O)c1.
What is the InChIKey of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The InChIKey is KNJRHCVTJPZXMW-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-4-31-21(11-12-32-22(28)14-34)23(17-7-10-20(30-3)19(27)13-17)33-24(29)25-18-8-5-16(6-9-18)15(2)26/h5-10,13,21,23,27,34H,4,11-12,14H2,1-3H3,(H,25,29)/t21-,23-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate has a molecular weight of 491.56 g/mol, XLogP of 4.16, 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]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23749547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).