2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C13H16N2O2S — CID 114010121

IUPAC2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESN#CCSCC(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C13H16N2O2S/c14-6-7-18-10-13(17)15-12(9-16)8-11-4-2-1-3-5-11/h1-5,12,16H,7-10H2,(H,15,17)/t12-/m1/s1
InChIKeyWQKPUFFTSAYFBR-GFCCVEGCSA-N
MW264.35 g/mol
LogP0.96
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 114010121) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID114010121
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESN#CCSCC(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C13H16N2O2S/c14-6-7-18-10-13(17)15-12(9-16)8-11-4-2-1-3-5-11/h1-5,12,16H,7-10H2,(H,15,17)/t12-/m1/s1
InChIKeyWQKPUFFTSAYFBR-GFCCVEGCSA-N
XLogP0.96
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 102673901
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919822
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 107862064
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxyacetamide
CID 101173549
3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 95040090
2-cyano-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanamide
CID 107861085
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-pyridin-3-ylacetamide
CID 102673691
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 114010121) is 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is N#CCSCC(=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The InChIKey is WQKPUFFTSAYFBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-6-7-18-10-13(17)15-12(9-16)8-11-4-2-1-3-5-11/h1-5,12,16H,7-10H2,(H,15,17)/t12-/m1/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 264.35 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 114010121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).