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

C5H9IN2O3S — CID 144886412

IUPAC2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNSI)C(=O)O
InChIInChI=1S/C5H9IN2O3S/c1-3(5(10)11)8-4(9)2-7-12-6/h3,7H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySCABUVYIZGDTTC-UHFFFAOYSA-N
MW304.11 g/mol
LogP0.16
Rot. Bonds5

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

2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid (PubChem CID 144886412) has the molecular formula C5H9IN2O3S and a molecular weight of 304.11 g/mol. Its IUPAC name is 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid
PubChem CID144886412
Molecular FormulaC5H9IN2O3S
Molecular Weight304.11 g/mol
Exact Mass303.94
IUPAC Name2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNSI)C(=O)O
InChIInChI=1S/C5H9IN2O3S/c1-3(5(10)11)8-4(9)2-7-12-6/h3,7H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySCABUVYIZGDTTC-UHFFFAOYSA-N
XLogP0.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid (CID 144886412) is 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid is CC(NC(=O)CNSI)C(=O)O.
What is the InChIKey of 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid?
The InChIKey is SCABUVYIZGDTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IN2O3S/c1-3(5(10)11)8-4(9)2-7-12-6/h3,7H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid?
2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid has a molecular weight of 304.11 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(iodosulfanylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 144886412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).