[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate

C24H22N2O5S — CID 23749628

IUPAC[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
SMILESN#Cc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C24H22N2O5S/c25-14-16-7-9-17(10-8-16)26-24(29)31-22(6-3-13-30-23(28)15-32)20-11-12-21(27)19-5-2-1-4-18(19)20/h1-2,4-5,7-12,22,27,32H,3,6,13,15H2,(H,26,29)/t22-/m1/s1
InChIKeyDMWXKVJAYNPTTR-JOCHJYFZSA-N
MW450.52 g/mol
LogP4.96
Rot. Bonds8

About [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate

[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate (PubChem CID 23749628) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
PubChem CID23749628
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
SMILESN#Cc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C24H22N2O5S/c25-14-16-7-9-17(10-8-16)26-24(29)31-22(6-3-13-30-23(28)15-32)20-11-12-21(27)19-5-2-1-4-18(19)20/h1-2,4-5,7-12,22,27,32H,3,6,13,15H2,(H,26,29)/t22-/m1/s1
InChIKeyDMWXKVJAYNPTTR-JOCHJYFZSA-N
XLogP4.96
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23836229
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23892491
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
CID 23864916
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate (CID 23749628) is [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate is N#Cc1ccc(NC(=O)O[C@H](CCCOC(=O)CS)c2ccc(O)c3ccccc23)cc1.
What is the InChIKey of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
The InChIKey is DMWXKVJAYNPTTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N2O5S/c25-14-16-7-9-17(10-8-16)26-24(29)31-22(6-3-13-30-23(28)15-32)20-11-12-21(27)19-5-2-1-4-18(19)20/h1-2,4-5,7-12,22,27,32H,3,6,13,15H2,(H,26,29)/t22-/m1/s1.
What are the key properties of [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate?
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate has a molecular weight of 450.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23749628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).