[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate

C23H27NO7S — CID 23920831

IUPAC[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C23H27NO7S/c1-3-29-20(12-13-30-21(27)14-32)22(17-6-10-19(26)11-7-17)31-23(28)24-18-8-4-16(5-9-18)15(2)25/h4-11,20,22,26,32H,3,12-14H2,1-2H3,(H,24,28)/t20-,22-/m0/s1
InChIKeyVJKXEGWRBMPATI-UNMCSNQZSA-N
MW461.54 g/mol
LogP4.15
Rot. Bonds11

About [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate

[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate (PubChem CID 23920831) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
PubChem CID23920831
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C23H27NO7S/c1-3-29-20(12-13-30-21(27)14-32)22(17-6-10-19(26)11-7-17)31-23(28)24-18-8-4-16(5-9-18)15(2)25/h4-11,20,22,26,32H,3,12-14H2,1-2H3,(H,24,28)/t20-,22-/m0/s1
InChIKeyVJKXEGWRBMPATI-UNMCSNQZSA-N
XLogP4.15
TPSA111.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
CID 23864916
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(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
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate (CID 23920831) is [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate is CCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)cc1.
What is the InChIKey of [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
The InChIKey is VJKXEGWRBMPATI-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-3-29-20(12-13-30-21(27)14-32)22(17-6-10-19(26)11-7-17)31-23(28)24-18-8-4-16(5-9-18)15(2)25/h4-11,20,22,26,32H,3,12-14H2,1-2H3,(H,24,28)/t20-,22-/m0/s1.
What are the key properties of [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate?
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate has a molecular weight of 461.54 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23920831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).