(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one

C22H29NO2S — CID 10981543

IUPAC(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
SMILESCSC(O)C(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2S/c1-17(2)14-20(21(24)22(25)26-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20,22,25H,14-16H2,1-3H3/t20-,22?/m0/s1
InChIKeyKYDGTXKTLMZHFQ-AIBWNMTMSA-N
MW371.55 g/mol
LogP4.35
Rot. Bonds10

About (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one

(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one (PubChem CID 10981543) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
PubChem CID10981543
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
SMILESCSC(O)C(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2S/c1-17(2)14-20(21(24)22(25)26-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20,22,25H,14-16H2,1-3H3/t20-,22?/m0/s1
InChIKeyKYDGTXKTLMZHFQ-AIBWNMTMSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one 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

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 141419745
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
CID 101151798
(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
CID 15547215
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid
CID 70415964
(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 87531023

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The IUPAC name of (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one (CID 10981543) is (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one.
What is the SMILES notation for (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The canonical SMILES for (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one is CSC(O)C(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The InChIKey is KYDGTXKTLMZHFQ-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-17(2)14-20(21(24)22(25)26-3)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20,22,25H,14-16H2,1-3H3/t20-,22?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one has a molecular weight of 371.55 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one is sourced from PubChem (CID 10981543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).