S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate

C26H37NO2S — CID 10094069

IUPACS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate
SMILESCCC(C)[C@@H]([C@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c1-6-20(2)25(23(28)17-24(29)30-26(3,4)5)27(18-21-13-9-7-10-14-21)19-22-15-11-8-12-16-22/h7-16,20,23,25,28H,6,17-19H2,1-5H3/t20?,23-,25+/m1/s1
InChIKeyVLCTYZDEIOCZRY-CSGRTZOKSA-N
MW427.65 g/mol
LogP5.91
Rot. Bonds10

About S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate

S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate (PubChem CID 10094069) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate
PubChem CID10094069
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC NameS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate
SMILESCCC(C)[C@@H]([C@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c1-6-20(2)25(23(28)17-24(29)30-26(3,4)5)27(18-21-13-9-7-10-14-21)19-22-15-11-8-12-16-22/h7-16,20,23,25,28H,6,17-19H2,1-5H3/t20?,23-,25+/m1/s1
InChIKeyVLCTYZDEIOCZRY-CSGRTZOKSA-N
XLogP5.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(2S,3R)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478889
(2S,3S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478892
(2S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 117642488
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
CID 10071204
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate
CID 10091500
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
CID 10093182
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11233077
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11244695
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 14248362
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol
CID 102512933

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate?
The IUPAC name of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate (CID 10094069) is S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate.
What is the SMILES notation for S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate?
The canonical SMILES for S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate is CCC(C)[C@@H]([C@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate?
The InChIKey is VLCTYZDEIOCZRY-CSGRTZOKSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-6-20(2)25(23(28)17-24(29)30-26(3,4)5)27(18-21-13-9-7-10-14-21)19-22-15-11-8-12-16-22/h7-16,20,23,25,28H,6,17-19H2,1-5H3/t20?,23-,25+/m1/s1.
What are the key properties of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate?
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate has a molecular weight of 427.65 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate is sourced from PubChem (CID 10094069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).