S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate

C26H37NO2S — CID 10365237

IUPACS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
SMILESCC(C)C[C@@H]([C@@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c1-20(2)16-23(24(28)17-25(29)30-26(3,4)5)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,20,23-24,28H,16-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyLEVCXHOXLFJMHS-ZEQRLZLVSA-N
MW427.65 g/mol
LogP5.91
Rot. Bonds10

About S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate

S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate (PubChem CID 10365237) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
PubChem CID10365237
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
SMILESCC(C)C[C@@H]([C@@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c1-20(2)16-23(24(28)17-25(29)30-26(3,4)5)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,20,23-24,28H,16-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyLEVCXHOXLFJMHS-ZEQRLZLVSA-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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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate?
The IUPAC name of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate (CID 10365237) is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate.
What is the SMILES notation for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate?
The canonical SMILES for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate is CC(C)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-6-methylheptanethioate?
The InChIKey is LEVCXHOXLFJMHS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-20(2)16-23(24(28)17-25(29)30-26(3,4)5)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,20,23-24,28H,16-19H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate?
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-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 (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate is sourced from PubChem (CID 10365237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).