[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

C24H31NO6S — CID 23808124

IUPAC[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)C(C)(C)CCOC(=O)CS)cc1
InChIInChI=1S/C24H31NO6S/c1-17-7-9-19(10-8-17)25-23(28)31-22(24(2,3)11-13-30-21(27)16-32)18-5-4-6-20(15-18)29-14-12-26/h4-10,15,22,26,32H,11-14,16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyGDXQPNPDFIGTMX-JOCHJYFZSA-N
MW461.58 g/mol
LogP4.55
Rot. Bonds11

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

[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (PubChem CID 23808124) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
PubChem CID23808124
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)C(C)(C)CCOC(=O)CS)cc1
InChIInChI=1S/C24H31NO6S/c1-17-7-9-19(10-8-17)25-23(28)31-22(24(2,3)11-13-30-21(27)16-32)18-5-4-6-20(15-18)29-14-12-26/h4-10,15,22,26,32H,11-14,16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyGDXQPNPDFIGTMX-JOCHJYFZSA-N
XLogP4.55
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(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
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
CID 23865109
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23893070
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The IUPAC name of [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (CID 23808124) is [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The canonical SMILES for [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is Cc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)C(C)(C)CCOC(=O)CS)cc1.
What is the InChIKey of [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The InChIKey is GDXQPNPDFIGTMX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-17-7-9-19(10-8-17)25-23(28)31-22(24(2,3)11-13-30-21(27)16-32)18-5-4-6-20(15-18)29-14-12-26/h4-10,15,22,26,32H,11-14,16H2,1-3H3,(H,25,28)/t22-/m1/s1.
What are the key properties of [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate has a molecular weight of 461.58 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23808124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).