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

C25H35NO2S — CID 10319576

IUPACS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
SMILESCC(C)[C@@H]([C@@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2S/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m0/s1
InChIKeyOSQMCAHOYFIXOL-UPVQGACJSA-N
MW413.63 g/mol
LogP5.52
Rot. Bonds9

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

S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate (PubChem CID 10319576) has the molecular formula C25H35NO2S and a molecular weight of 413.63 g/mol. Its IUPAC name is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
PubChem CID10319576
Molecular FormulaC25H35NO2S
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
SMILESCC(C)[C@@H]([C@@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO2S/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m0/s1
InChIKeyOSQMCAHOYFIXOL-UPVQGACJSA-N
XLogP5.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate?
The IUPAC name of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate (CID 10319576) is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate.
What is the SMILES notation for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate?
The canonical SMILES for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate is CC(C)[C@@H]([C@@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate?
The InChIKey is OSQMCAHOYFIXOL-UPVQGACJSA-N. The full InChI is InChI=1S/C25H35NO2S/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate?
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate has a molecular weight of 413.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate is sourced from PubChem (CID 10319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).