[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate

C26H35NO6S — CID 71167501

IUPAC[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate
SMILESCCCCOCC(OCSc1ccccc1)[C@@H](OC(C)=O)[C@@H](C)OC(=O)NCc1ccccc1
InChIInChI=1S/C26H35NO6S/c1-4-5-16-30-18-24(31-19-34-23-14-10-7-11-15-23)25(33-21(3)28)20(2)32-26(29)27-17-22-12-8-6-9-13-22/h6-15,20,24-25H,4-5,16-19H2,1-3H3,(H,27,29)/t20-,24?,25+/m1/s1
InChIKeySDTGAWMWQJOFSV-AXLDUTFISA-N
MW489.63 g/mol
LogP5.18
Rot. Bonds15

About [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate

[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate (PubChem CID 71167501) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate
PubChem CID71167501
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate
SMILESCCCCOCC(OCSc1ccccc1)[C@@H](OC(C)=O)[C@@H](C)OC(=O)NCc1ccccc1
InChIInChI=1S/C26H35NO6S/c1-4-5-16-30-18-24(31-19-34-23-14-10-7-11-15-23)25(33-21(3)28)20(2)32-26(29)27-17-22-12-8-6-9-13-22/h6-15,20,24-25H,4-5,16-19H2,1-3H3,(H,27,29)/t20-,24?,25+/m1/s1
InChIKeySDTGAWMWQJOFSV-AXLDUTFISA-N
XLogP5.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate
CID 90691084
tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
CID 138973606
(2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-(((S)-2-((tert-butoxycarbonyl)amino)-2-phenylethyl)thio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164511128
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate
CID 71168280
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate
CID 123892700
Ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate
CID 166919673

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate (CID 71167501) is [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate is CCCCOCC(OCSc1ccccc1)[C@@H](OC(C)=O)[C@@H](C)OC(=O)NCc1ccccc1.
What is the InChIKey of [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate?
The InChIKey is SDTGAWMWQJOFSV-AXLDUTFISA-N. The full InChI is InChI=1S/C26H35NO6S/c1-4-5-16-30-18-24(31-19-34-23-14-10-7-11-15-23)25(33-21(3)28)20(2)32-26(29)27-17-22-12-8-6-9-13-22/h6-15,20,24-25H,4-5,16-19H2,1-3H3,(H,27,29)/t20-,24?,25+/m1/s1.
What are the key properties of [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate?
[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate has a molecular weight of 489.63 g/mol, XLogP of 5.18, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate is sourced from PubChem (CID 71167501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).