[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

C27H29NO7S — CID 23836803

IUPAC[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C27H29NO7S/c29-15-17-32-23-13-7-8-20(18-23)26(35-27(31)28-21-9-3-1-4-10-21)24(14-16-33-25(30)19-36)34-22-11-5-2-6-12-22/h1-13,18,24,26,29,36H,14-17,19H2,(H,28,31)/t24-,26-/m1/s1
InChIKeyJQZKABAFEJZZJH-AOYPEHQESA-N
MW511.60 g/mol
LogP4.66
Rot. Bonds13

About [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate

[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (PubChem CID 23836803) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
PubChem CID23836803
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Name[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
SMILESO=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C27H29NO7S/c29-15-17-32-23-13-7-8-20(18-23)26(35-27(31)28-21-9-3-1-4-10-21)24(14-16-33-25(30)19-36)34-22-11-5-2-6-12-22/h1-13,18,24,26,29,36H,14-17,19H2,(H,28,31)/t24-,26-/m1/s1
InChIKeyJQZKABAFEJZZJH-AOYPEHQESA-N
XLogP4.66
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate (CID 23836803) is [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is O=C(CS)OCC[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1.
What is the InChIKey of [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
The InChIKey is JQZKABAFEJZZJH-AOYPEHQESA-N. The full InChI is InChI=1S/C27H29NO7S/c29-15-17-32-23-13-7-8-20(18-23)26(35-27(31)28-21-9-3-1-4-10-21)24(14-16-33-25(30)19-36)34-22-11-5-2-6-12-22/h1-13,18,24,26,29,36H,14-17,19H2,(H,28,31)/t24-,26-/m1/s1.
What are the key properties of [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate?
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate has a molecular weight of 511.60 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23836803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).