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

C9H14N2O4S — CID 107768721

IUPAC2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)CCCC#N)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-7(12)11-8(9(13)14)6-16(15)5-3-2-4-10/h8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyPYSDWMNLTWWAGR-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.37
Rot. Bonds7

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

2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid (PubChem CID 107768721) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
PubChem CID107768721
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)CCCC#N)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-7(12)11-8(9(13)14)6-16(15)5-3-2-4-10/h8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyPYSDWMNLTWWAGR-UHFFFAOYSA-N
XLogP-0.37
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid (CID 107768721) is 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid is CC(=O)NC(CS(=O)CCCC#N)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid?
The InChIKey is PYSDWMNLTWWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(12)11-8(9(13)14)6-16(15)5-3-2-4-10/h8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid?
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid is sourced from PubChem (CID 107768721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).