2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid

C9H14N2O4S — CID 107768767

IUPAC2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
SMILESCCC(C#N)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-7(4-10)16(15)5-8(9(13)14)11-6(2)12/h7-8H,3,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZUGFKLRVASUXHB-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.37
Rot. Bonds6

About 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid

2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid (PubChem CID 107768767) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
PubChem CID107768767
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
SMILESCCC(C#N)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-7(4-10)16(15)5-8(9(13)14)11-6(2)12/h7-8H,3,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZUGFKLRVASUXHB-UHFFFAOYSA-N
XLogP-0.37
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
CID 107768656
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid (CID 107768767) is 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid is CCC(C#N)S(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid?
The InChIKey is ZUGFKLRVASUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-7(4-10)16(15)5-8(9(13)14)11-6(2)12/h7-8H,3,5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid?
2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid is sourced from PubChem (CID 107768767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).