S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate

C23H31NO2S — CID 10091500

IUPACS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate
SMILESC[C@@H]([C@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2S/c1-18(21(25)15-22(26)27-23(2,3)4)24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21,25H,15-17H2,1-4H3/t18-,21+/m0/s1
InChIKeyWRTJAVPVDLZSJZ-GHTZIAJQSA-N
MW385.57 g/mol
LogP4.89
Rot. Bonds8

About S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate

S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate (PubChem CID 10091500) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate
PubChem CID10091500
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC NameS-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate
SMILESC[C@@H]([C@H](O)CC(=O)SC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2S/c1-18(21(25)15-22(26)27-23(2,3)4)24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21,25H,15-17H2,1-4H3/t18-,21+/m0/s1
InChIKeyWRTJAVPVDLZSJZ-GHTZIAJQSA-N
XLogP4.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.89
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

1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
CID 44427659
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
CID 10071204
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
CID 10093182
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
CID 13949678
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol
CID 102512933
(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol
CID 102512934
(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol
CID 134927892
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
CID 134934692
2-(Dibenzylamino)-3-hydroxybutanoic acid
CID 344941
(2R,3S)-2-(dibenzylamino)-3-hydroxypentanoic acid
CID 15458659

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate?
The IUPAC name of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate (CID 10091500) is S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate.
What is the SMILES notation for S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate?
The canonical SMILES for S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate is 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-hydroxypentanethioate?
The InChIKey is WRTJAVPVDLZSJZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-18(21(25)15-22(26)27-23(2,3)4)24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21,25H,15-17H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate?
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanethioate has a molecular weight of 385.57 g/mol, XLogP of 4.89, 8 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-hydroxypentanethioate is sourced from PubChem (CID 10091500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).