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

C30H29NO6S — CID 23836365

IUPAC[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1
InChIInChI=1S/C30H29NO6S/c1-20-11-13-21(14-12-20)31-30(34)37-29(25-15-16-26(32)24-10-6-5-9-23(24)25)27(17-18-35-28(33)19-38)36-22-7-3-2-4-8-22/h2-16,27,29,32,38H,17-19H2,1H3,(H,31,34)/t27-,29-/m1/s1
InChIKeyCCQYKTXEGFBFJZ-XRKRLSELSA-N
MW531.63 g/mol
LogP6.45
Rot. Bonds10

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

[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate (PubChem CID 23836365) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
PubChem CID23836365
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
SMILESCc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1
InChIInChI=1S/C30H29NO6S/c1-20-11-13-21(14-12-20)31-30(34)37-29(25-15-16-26(32)24-10-6-5-9-23(24)25)27(17-18-35-28(33)19-38)36-22-7-3-2-4-8-22/h2-16,27,29,32,38H,17-19H2,1H3,(H,31,34)/t27-,29-/m1/s1
InChIKeyCCQYKTXEGFBFJZ-XRKRLSELSA-N
XLogP6.45
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate (CID 23836365) is [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate is Cc1ccc(NC(=O)O[C@H](c2ccc(O)c3ccccc23)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1.
What is the InChIKey of [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The InChIKey is CCQYKTXEGFBFJZ-XRKRLSELSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-20-11-13-21(14-12-20)31-30(34)37-29(25-15-16-26(32)24-10-6-5-9-23(24)25)27(17-18-35-28(33)19-38)36-22-7-3-2-4-8-22/h2-16,27,29,32,38H,17-19H2,1H3,(H,31,34)/t27-,29-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate has a molecular weight of 531.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 23836365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).