[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

C22H27NO6S — CID 23750212

IUPAC[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESC[C@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H27NO6S/c1-16(11-13-28-20(25)15-30)21(17-7-9-19(10-8-17)27-14-12-24)29-22(26)23-18-5-3-2-4-6-18/h2-10,16,21,24,30H,11-15H2,1H3,(H,23,26)/t16-,21-/m1/s1
InChIKeyXXNSIYFAUILDOE-IIBYNOLFSA-N
MW433.53 g/mol
LogP3.85
Rot. Bonds11

About [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23750212) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23750212
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESC[C@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H27NO6S/c1-16(11-13-28-20(25)15-30)21(17-7-9-19(10-8-17)27-14-12-24)29-22(26)23-18-5-3-2-4-6-18/h2-10,16,21,24,30H,11-15H2,1H3,(H,23,26)/t16-,21-/m1/s1
InChIKeyXXNSIYFAUILDOE-IIBYNOLFSA-N
XLogP3.85
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23808057
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23750212) is [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is C[C@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is XXNSIYFAUILDOE-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16(11-13-28-20(25)15-30)21(17-7-9-19(10-8-17)27-14-12-24)29-22(26)23-18-5-3-2-4-6-18/h2-10,16,21,24,30H,11-15H2,1H3,(H,23,26)/t16-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 433.53 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23750212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).