[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate

C22H29NO5S — CID 23893070

IUPAC[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CCO)cc1
InChIInChI=1S/C22H29NO5S/c1-22(2,12-13-24)20(16-4-8-18(9-5-16)27-15-14-25)28-21(26)23-17-6-10-19(29-3)11-7-17/h4-11,20,24-25H,12-15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyYATFYGLHXXXXQS-FQEVSTJZSA-N
MW419.54 g/mol
LogP4.48
Rot. Bonds10

About [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate

[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23893070) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23893070
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CCO)cc1
InChIInChI=1S/C22H29NO5S/c1-22(2,12-13-24)20(16-4-8-18(9-5-16)27-15-14-25)28-21(26)23-17-6-10-19(29-3)11-7-17/h4-11,20,24-25H,12-15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyYATFYGLHXXXXQS-FQEVSTJZSA-N
XLogP4.48
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate 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

[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23808284
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
CID 4525207
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
CID 23808157

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate (CID 23893070) is [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CCO)cc1.
What is the InChIKey of [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is YATFYGLHXXXXQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-22(2,12-13-24)20(16-4-8-18(9-5-16)27-15-14-25)28-21(26)23-17-6-10-19(29-3)11-7-17/h4-11,20,24-25H,12-15H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate?
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 419.54 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23893070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).