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

C29H35NO2S — CID 10073025

IUPACS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO2S/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyWFGBBVDRVASXIB-SVBPBHIXSA-N
MW461.67 g/mol
LogP6.11
Rot. Bonds10

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

S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate (PubChem CID 10073025) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate
PubChem CID10073025
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC NameS-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO2S/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyWFGBBVDRVASXIB-SVBPBHIXSA-N
XLogP6.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.11
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-phenylpentanethioate?
The IUPAC name of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate (CID 10073025) is S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate.
What is the SMILES notation for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate?
The canonical SMILES for S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate is CC(C)(C)SC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate?
The InChIKey is WFGBBVDRVASXIB-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H35NO2S/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate?
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate has a molecular weight of 461.67 g/mol, XLogP of 6.11, 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-5-phenylpentanethioate is sourced from PubChem (CID 10073025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).