N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide

C15H23NO2S2 — CID 95984351

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide
SMILESCSCC[C@](C)(O)CNC(=O)CCSc1ccccc1
InChIInChI=1S/C15H23NO2S2/c1-15(18,9-11-19-2)12-16-14(17)8-10-20-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)/t15-/m0/s1
InChIKeyOFBSTOSTBUOSPL-HNNXBMFYSA-N
MW313.49 g/mol
LogP2.79
Rot. Bonds9

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide (PubChem CID 95984351) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide
PubChem CID95984351
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide
SMILESCSCC[C@](C)(O)CNC(=O)CCSc1ccccc1
InChIInChI=1S/C15H23NO2S2/c1-15(18,9-11-19-2)12-16-14(17)8-10-20-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)/t15-/m0/s1
InChIKeyOFBSTOSTBUOSPL-HNNXBMFYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide 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

2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
Phenylmercapturic Acid
CID 2723735
N-[2-(tert-butylsulfanyl)ethyl]-2-(phenylsulfanyl)acetamide
CID 4339369
(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
CID 61131667
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
2-((4-fluorophenyl)thio)-N-(2-hydroxy-2-methyl-3-(methylthio)propyl)acetamide
CID 71787191
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 92918863
(S)-phenylmercapturic acid
CID 36691342
N-ethyl-2-(phenylthio)propanamide
CID 2889212
N-(sec-butyl)-2-(phenylthio)propanamide
CID 2891128
N-((1-(hydroxymethyl)cyclopropyl)methyl)-3-(phenylthio)propanamide
CID 49739142

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide (CID 95984351) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide is CSCC[C@](C)(O)CNC(=O)CCSc1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide?
The InChIKey is OFBSTOSTBUOSPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-15(18,9-11-19-2)12-16-14(17)8-10-20-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide has a molecular weight of 313.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 95984351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).