[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate

C21H22N2O6S — CID 23864916

IUPAC[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
SMILESCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H22N2O6S/c1-27-18(10-11-28-19(25)13-30)20(15-4-8-17(24)9-5-15)29-21(26)23-16-6-2-14(12-22)3-7-16/h2-9,18,20,24,30H,10-11,13H2,1H3,(H,23,26)/t18-,20-/m1/s1
InChIKeyDMNSIZTVJQSSHZ-UYAOXDASSA-N
MW430.48 g/mol
LogP3.43
Rot. Bonds9

About [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate

[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate (PubChem CID 23864916) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
PubChem CID23864916
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
SMILESCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H22N2O6S/c1-27-18(10-11-28-19(25)13-30)20(15-4-8-17(24)9-5-15)29-21(26)23-16-6-2-14(12-22)3-7-16/h2-9,18,20,24,30H,10-11,13H2,1H3,(H,23,26)/t18-,20-/m1/s1
InChIKeyDMNSIZTVJQSSHZ-UYAOXDASSA-N
XLogP3.43
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(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
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate (CID 23864916) is [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate is CO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)cc1.
What is the InChIKey of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate?
The InChIKey is DMNSIZTVJQSSHZ-UYAOXDASSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-27-18(10-11-28-19(25)13-30)20(15-4-8-17(24)9-5-15)29-21(26)23-16-6-2-14(12-22)3-7-16/h2-9,18,20,24,30H,10-11,13H2,1H3,(H,23,26)/t18-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate?
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate has a molecular weight of 430.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 23864916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).