[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

C21H25NO6S — CID 23807601

IUPAC[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@H](C)CCOC(=O)CS)cc1O
InChIInChI=1S/C21H25NO6S/c1-14(10-11-27-19(24)13-29)20(15-8-9-18(26-2)17(23)12-15)28-21(25)22-16-6-4-3-5-7-16/h3-9,12,14,20,23,29H,10-11,13H2,1-2H3,(H,22,25)/t14-,20+/m1/s1
InChIKeyLBIOPQRMECMHOF-VLIAUNLRSA-N
MW419.50 g/mol
LogP4.19
Rot. Bonds9

About [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23807601) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23807601
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@H](C)CCOC(=O)CS)cc1O
InChIInChI=1S/C21H25NO6S/c1-14(10-11-27-19(24)13-29)20(15-8-9-18(26-2)17(23)12-15)28-21(25)22-16-6-4-3-5-7-16/h3-9,12,14,20,23,29H,10-11,13H2,1-2H3,(H,22,25)/t14-,20+/m1/s1
InChIKeyLBIOPQRMECMHOF-VLIAUNLRSA-N
XLogP4.19
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.19
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-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(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,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23807601) is [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is COc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@H](C)CCOC(=O)CS)cc1O.
What is the InChIKey of [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is LBIOPQRMECMHOF-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14(10-11-27-19(24)13-29)20(15-8-9-18(26-2)17(23)12-15)28-21(25)22-16-6-4-3-5-7-16/h3-9,12,14,20,23,29H,10-11,13H2,1-2H3,(H,22,25)/t14-,20+/m1/s1.
What are the key properties of [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 419.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).