[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate

C19H22FNO5S — CID 23892225

IUPAC[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C19H22FNO5S/c1-25-17(9-10-22)18(12-3-8-16(23)15(20)11-12)26-19(24)21-13-4-6-14(27-2)7-5-13/h3-8,11,17-18,22-23H,9-10H2,1-2H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyBCAQOEULQSCVNI-ROUUACIJSA-N
MW395.45 g/mol
LogP3.94
Rot. Bonds8

About [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate

[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23892225) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23892225
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C19H22FNO5S/c1-25-17(9-10-22)18(12-3-8-16(23)15(20)11-12)26-19(24)21-13-4-6-14(27-2)7-5-13/h3-8,11,17-18,22-23H,9-10H2,1-2H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyBCAQOEULQSCVNI-ROUUACIJSA-N
XLogP3.94
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
CID 23807933
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
CID 23891232
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate (CID 23892225) is [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate is CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c(F)c1.
What is the InChIKey of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is BCAQOEULQSCVNI-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-25-17(9-10-22)18(12-3-8-16(23)15(20)11-12)26-19(24)21-13-4-6-14(27-2)7-5-13/h3-8,11,17-18,22-23H,9-10H2,1-2H3,(H,21,24)/t17-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate?
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 395.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23892225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).