2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid

C16H25NO3SSi — CID 91519028

IUPAC2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCC[Si](C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3SSi/c1-13(18)17-15(16(19)20)12-21-10-7-11-22(2,3)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXSDGPAQCHRABSN-UHFFFAOYSA-N
MW339.53 g/mol
LogP2.31
Rot. Bonds9

About 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid

2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid (PubChem CID 91519028) has the molecular formula C16H25NO3SSi and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid
PubChem CID91519028
Molecular FormulaC16H25NO3SSi
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC Name2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCC[Si](C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3SSi/c1-13(18)17-15(16(19)20)12-21-10-7-11-22(2,3)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXSDGPAQCHRABSN-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid
CID 160610495
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-acetamido-3-[3-[methoxy(dimethyl)silyl]propylsulfanyl]propanoic acid
CID 23534251
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-(2-thiophen-2-ylethylsulfanyl)propanoic acid
CID 107774768
2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897328
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-amino-3-[3-[methyl(diphenyl)silyl]propylsulfanyl]propanoic acid
CID 91484655
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid (CID 91519028) is 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid is CC(=O)NC(CSCCC[Si](C)(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid?
The InChIKey is XSDGPAQCHRABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3SSi/c1-13(18)17-15(16(19)20)12-21-10-7-11-22(2,3)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid?
2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid has a molecular weight of 339.53 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 91519028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).