[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate

C20H25NO5S — CID 23863412

IUPAC[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](C)CCO)cc1O
InChIInChI=1S/C20H25NO5S/c1-13(10-11-22)19(14-4-9-18(25-2)17(23)12-14)26-20(24)21-15-5-7-16(27-3)8-6-15/h4-9,12-13,19,22-23H,10-11H2,1-3H3,(H,21,24)/t13-,19-/m1/s1
InChIKeyRBWPURCONIYSNP-BFUOFWGJSA-N
MW391.49 g/mol
LogP4.43
Rot. Bonds8

About [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate

[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23863412) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23863412
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](C)CCO)cc1O
InChIInChI=1S/C20H25NO5S/c1-13(10-11-22)19(14-4-9-18(25-2)17(23)12-14)26-20(24)21-15-5-7-16(27-3)8-6-15/h4-9,12-13,19,22-23H,10-11H2,1-3H3,(H,21,24)/t13-,19-/m1/s1
InChIKeyRBWPURCONIYSNP-BFUOFWGJSA-N
XLogP4.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
CID 23891232
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892225
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(1R,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23863411
2-methoxy-5-[1-(4-methylsulfanylphenyl)ethylamino]phenol
CID 43743729
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778621
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate (CID 23863412) is [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate is COc1ccc([C@H](OC(=O)Nc2ccc(SC)cc2)[C@H](C)CCO)cc1O.
What is the InChIKey of [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is RBWPURCONIYSNP-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-13(10-11-22)19(14-4-9-18(25-2)17(23)12-14)26-20(24)21-15-5-7-16(27-3)8-6-15/h4-9,12-13,19,22-23H,10-11H2,1-3H3,(H,21,24)/t13-,19-/m1/s1.
What are the key properties of [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate?
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 391.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23863412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).