2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide

C14H20N2O2S — CID 100665662

IUPAC2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide
SMILESC[C@@H](CNC(=O)C(C)(C)C(N)=O)Sc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-10(19-11-7-5-4-6-8-11)9-16-13(18)14(2,3)12(15)17/h4-8,10H,9H2,1-3H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyADDOPPKCBLOECO-JTQLQIEISA-N
MW280.39 g/mol
LogP1.79
Rot. Bonds6

About 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide

2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide (PubChem CID 100665662) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide
PubChem CID100665662
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide
SMILESC[C@@H](CNC(=O)C(C)(C)C(N)=O)Sc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-10(19-11-7-5-4-6-8-11)9-16-13(18)14(2,3)12(15)17/h4-8,10H,9H2,1-3H3,(H2,15,17)(H,16,18)/t10-/m0/s1
InChIKeyADDOPPKCBLOECO-JTQLQIEISA-N
XLogP1.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-phenylsulfanylpropyl)propanamide;hydrochloride
CID 119335478
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
2-methyl-1-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111465730
4-amino-N-(2-phenylsulfanylpropyl)butanamide
CID 119335487
1-(4-hydroxy-2-methylpentyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508843
1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508832
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119186686
2-phenylsulfanylpropyl acetate
CID 15563434
3-phenylsulfanylbutanehydrazide
CID 63582257
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea
CID 111508829

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide?
The IUPAC name of 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide (CID 100665662) is 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide.
What is the SMILES notation for 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide?
The canonical SMILES for 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide is C[C@@H](CNC(=O)C(C)(C)C(N)=O)Sc1ccccc1.
What is the InChIKey of 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide?
The InChIKey is ADDOPPKCBLOECO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(19-11-7-5-4-6-8-11)9-16-13(18)14(2,3)12(15)17/h4-8,10H,9H2,1-3H3,(H2,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide?
2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide has a molecular weight of 280.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide is sourced from PubChem (CID 100665662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).