[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

C25H27NO5S — CID 23749600

IUPAC[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@H](C)CCOC(=O)CS)cc1
InChIInChI=1S/C25H27NO5S/c1-16-7-9-18(10-8-16)26-25(29)31-24(17(2)13-14-30-23(28)15-32)21-11-12-22(27)20-6-4-3-5-19(20)21/h3-12,17,24,27,32H,13-15H2,1-2H3,(H,26,29)/t17-,24+/m1/s1
InChIKeyJDFDCHJQABXNBB-OSPHWJPCSA-N
MW453.56 g/mol
LogP5.64
Rot. Bonds8

About [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate

[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (PubChem CID 23749600) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
PubChem CID23749600
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@H](C)CCOC(=O)CS)cc1
InChIInChI=1S/C25H27NO5S/c1-16-7-9-18(10-8-16)26-25(29)31-24(17(2)13-14-30-23(28)15-32)21-11-12-22(27)20-6-4-3-5-19(20)21/h3-12,17,24,27,32H,13-15H2,1-2H3,(H,26,29)/t17-,24+/m1/s1
InChIKeyJDFDCHJQABXNBB-OSPHWJPCSA-N
XLogP5.64
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(3R,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3,5-dibromo-2-hydroxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23948362
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23778901
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23836229
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate (CID 23749600) is [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is Cc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@H](C)CCOC(=O)CS)cc1.
What is the InChIKey of [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
The InChIKey is JDFDCHJQABXNBB-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-16-7-9-18(10-8-16)26-25(29)31-24(17(2)13-14-30-23(28)15-32)21-11-12-22(27)20-6-4-3-5-19(20)21/h3-12,17,24,27,32H,13-15H2,1-2H3,(H,26,29)/t17-,24+/m1/s1.
What are the key properties of [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate?
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate has a molecular weight of 453.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23749600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).