[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate

C24H28N2O6S — CID 23920961

IUPAC[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,10-12-31-21(28)16-33)22(18-4-3-5-20(14-18)30-13-11-27)32-23(29)26-19-8-6-17(15-25)7-9-19/h3-9,14,22,27,33H,10-13,16H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyZTJPVHFNPMQUGZ-QFIPXVFZSA-N
MW472.56 g/mol
LogP4.11
Rot. Bonds11

About [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate

[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate (PubChem CID 23920961) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
PubChem CID23920961
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,10-12-31-21(28)16-33)22(18-4-3-5-20(14-18)30-13-11-27)32-23(29)26-19-8-6-17(15-25)7-9-19/h3-9,14,22,27,33H,10-13,16H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyZTJPVHFNPMQUGZ-QFIPXVFZSA-N
XLogP4.11
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
CID 23865109
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23808165
[(E,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892998
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23893070
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate (CID 23920961) is [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate is CC(C)(CCOC(=O)CS)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1.
What is the InChIKey of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate?
The InChIKey is ZTJPVHFNPMQUGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-24(2,10-12-31-21(28)16-33)22(18-4-3-5-20(14-18)30-13-11-27)32-23(29)26-19-8-6-17(15-25)7-9-19/h3-9,14,22,27,33H,10-13,16H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate?
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate has a molecular weight of 472.56 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23920961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).