[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate

C24H25NO5S — CID 23749937

IUPAC[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H25NO5S/c1-16(13-14-29-22(27)15-31)23(18-9-11-19(26)12-10-18)30-24(28)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-12,16,23,26,31H,13-15H2,1H3,(H,25,28)/t16-,23+/m0/s1
InChIKeyLYCFWDVGNSRRRQ-QMHKHESXSA-N
MW439.53 g/mol
LogP5.33
Rot. Bonds8

About [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate

[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23749937) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23749937
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H25NO5S/c1-16(13-14-29-22(27)15-31)23(18-9-11-19(26)12-10-18)30-24(28)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-12,16,23,26,31H,13-15H2,1H3,(H,25,28)/t16-,23+/m0/s1
InChIKeyLYCFWDVGNSRRRQ-QMHKHESXSA-N
XLogP5.33
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate with MolForge

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Related Compounds

(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23976759
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23749937) is [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate is C[C@@H](CCOC(=O)CS)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1.
What is the InChIKey of [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is LYCFWDVGNSRRRQ-QMHKHESXSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-16(13-14-29-22(27)15-31)23(18-9-11-19(26)12-10-18)30-24(28)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-12,16,23,26,31H,13-15H2,1H3,(H,25,28)/t16-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 439.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23749937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).