2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid

C7H10N2O3S — CID 43355391

IUPAC2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyDFKYPWNEDJGHOT-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.17
Rot. Bonds5

About 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid

2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 43355391) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID43355391
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyDFKYPWNEDJGHOT-UHFFFAOYSA-N
XLogP-0.17
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid (CID 43355391) is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid is CC(NC(=O)CSCC#N)C(=O)O.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is DFKYPWNEDJGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 202.23 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 43355391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).