(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol

C26H37NO4S — CID 57386304

IUPAC(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol
SMILESCCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)c1
InChIInChI=1S/C26H37NO4S/c1-5-12-31-23-11-7-8-19(15-23)13-21-17-32(29,30)18-24(25(21)28)27-16-20-9-6-10-22(14-20)26(2,3)4/h6-11,14-15,21,24-25,27-28H,5,12-13,16-18H2,1-4H3/t21-,24+,25+/m1/s1
InChIKeySTRMYUPQAIUGMK-ZODMCCGTSA-N
MW459.65 g/mol
LogP3.88
Rot. Bonds8

About (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol

(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol (PubChem CID 57386304) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol
PubChem CID57386304
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol
SMILESCCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)c1
InChIInChI=1S/C26H37NO4S/c1-5-12-31-23-11-7-8-19(15-23)13-21-17-32(29,30)18-24(25(21)28)27-16-20-9-6-10-22(14-20)26(2,3)4/h6-11,14-15,21,24-25,27-28H,5,12-13,16-18H2,1-4H3/t21-,24+,25+/m1/s1
InChIKeySTRMYUPQAIUGMK-ZODMCCGTSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol (CID 57386304) is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The canonical SMILES for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol is CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)c1.
What is the InChIKey of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol?
The InChIKey is STRMYUPQAIUGMK-ZODMCCGTSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-5-12-31-23-11-7-8-19(15-23)13-21-17-32(29,30)18-24(25(21)28)27-16-20-9-6-10-22(14-20)26(2,3)4/h6-11,14-15,21,24-25,27-28H,5,12-13,16-18H2,1-4H3/t21-,24+,25+/m1/s1.
What are the key properties of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol?
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol has a molecular weight of 459.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol is sourced from PubChem (CID 57386304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).