2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid

C13H14N2O4S — CID 107768787

IUPAC2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-9(16)15-12(13(17)18)8-20(19)7-11-4-2-10(6-14)3-5-11/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZTVNWPMXGOXJRR-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.40
Rot. Bonds6

About 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid

2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid (PubChem CID 107768787) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
PubChem CID107768787
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-9(16)15-12(13(17)18)8-20(19)7-11-4-2-10(6-14)3-5-11/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZTVNWPMXGOXJRR-UHFFFAOYSA-N
XLogP0.40
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid 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

(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553
2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid (CID 107768787) is 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid?
The InChIKey is ZTVNWPMXGOXJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9(16)15-12(13(17)18)8-20(19)7-11-4-2-10(6-14)3-5-11/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid?
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107768787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).