[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate

C24H28N2O7S — CID 23921129

IUPAC[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
SMILESCCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H28N2O7S/c1-2-30-21(11-13-32-22(28)16-34)23(18-5-9-20(10-6-18)31-14-12-27)33-24(29)26-19-7-3-17(15-25)4-8-19/h3-10,21,23,27,34H,2,11-14,16H2,1H3,(H,26,29)/t21-,23-/m0/s1
InChIKeyCOVATYWPHUSNFB-GMAHTHKFSA-N
MW488.56 g/mol
LogP3.49
Rot. Bonds13

About [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate

[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate (PubChem CID 23921129) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
PubChem CID23921129
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
SMILESCCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H28N2O7S/c1-2-30-21(11-13-32-22(28)16-34)23(18-5-9-20(10-6-18)31-14-12-27)33-24(29)26-19-7-3-17(15-25)4-8-19/h3-10,21,23,27,34H,2,11-14,16H2,1H3,(H,26,29)/t21-,23-/m0/s1
InChIKeyCOVATYWPHUSNFB-GMAHTHKFSA-N
XLogP3.49
TPSA127.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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-methylphenyl)carbamate
CID 23779245
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate (CID 23921129) is [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate is CCO[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The InChIKey is COVATYWPHUSNFB-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-2-30-21(11-13-32-22(28)16-34)23(18-5-9-20(10-6-18)31-14-12-27)33-24(29)26-19-7-3-17(15-25)4-8-19/h3-10,21,23,27,34H,2,11-14,16H2,1H3,(H,26,29)/t21-,23-/m0/s1.
What are the key properties of [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate has a molecular weight of 488.56 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23921129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).