S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate

C32H33NO2S — CID 14248362

IUPACS-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@@H](C(=O)Sc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H33NO2S/c1-25(32(35)36-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,25,30-31,34H,22-24H2,1H3/t25-,30+,31-/m1/s1
InChIKeyUPVAHMXKFPVFFX-SDDUWZMOSA-N
MW495.69 g/mol
LogP6.62
Rot. Bonds11

About S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate

S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate (PubChem CID 14248362) has the molecular formula C32H33NO2S and a molecular weight of 495.69 g/mol. Its IUPAC name is S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
PubChem CID14248362
Molecular FormulaC32H33NO2S
Molecular Weight495.69 g/mol
Exact Mass495.22
IUPAC NameS-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@@H](C(=O)Sc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H33NO2S/c1-25(32(35)36-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,25,30-31,34H,22-24H2,1H3/t25-,30+,31-/m1/s1
InChIKeyUPVAHMXKFPVFFX-SDDUWZMOSA-N
XLogP6.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
S-phenyl (2S,3S,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 134904554
N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917561
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate
CID 10073025
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate
CID 10094069
S-tert-butyl (3S,4S,5S)-4-(dibenzylamino)-3-hydroxy-5-methylheptanethioate
CID 10251940
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
CID 10319576
S-tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanethioate
CID 10365237
(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol
CID 10673764
(4R,5S)-5-(dibenzylamino)-4-hydroxy-6-phenylhexan-2-one
CID 11292153
S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanethioate
CID 11754063

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The IUPAC name of S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate (CID 14248362) is S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate.
What is the SMILES notation for S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The canonical SMILES for S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate is C[C@@H](C(=O)Sc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The InChIKey is UPVAHMXKFPVFFX-SDDUWZMOSA-N. The full InChI is InChI=1S/C32H33NO2S/c1-25(32(35)36-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,25,30-31,34H,22-24H2,1H3/t25-,30+,31-/m1/s1.
What are the key properties of S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate?
S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate has a molecular weight of 495.69 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate is sourced from PubChem (CID 14248362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).