2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid

C9H12IN5O4 — CID 67963503

IUPAC2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)c1cn(I)nn1)C(=O)O
InChIInChI=1S/C9H12IN5O4/c1-4(7(16)12-5(2)9(18)19)11-8(17)6-3-15(10)14-13-6/h3-5H,1-2H3,(H,11,17)(H,12,16)(H,18,19)
InChIKeyFMNIEYZECQKLFQ-UHFFFAOYSA-N
MW381.13 g/mol
LogP-0.82
Rot. Bonds5

About 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid

2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid (PubChem CID 67963503) has the molecular formula C9H12IN5O4 and a molecular weight of 381.13 g/mol. Its IUPAC name is 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid
PubChem CID67963503
Molecular FormulaC9H12IN5O4
Molecular Weight381.13 g/mol
Exact Mass380.99
IUPAC Name2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)c1cn(I)nn1)C(=O)O
InChIInChI=1S/C9H12IN5O4/c1-4(7(16)12-5(2)9(18)19)11-8(17)6-3-15(10)14-13-6/h3-5H,1-2H3,(H,11,17)(H,12,16)(H,18,19)
InChIKeyFMNIEYZECQKLFQ-UHFFFAOYSA-N
XLogP-0.82
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid (CID 67963503) is 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)c1cn(I)nn1)C(=O)O.
What is the InChIKey of 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid?
The InChIKey is FMNIEYZECQKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN5O4/c1-4(7(16)12-5(2)9(18)19)11-8(17)6-3-15(10)14-13-6/h3-5H,1-2H3,(H,11,17)(H,12,16)(H,18,19).
What are the key properties of 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid?
2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid has a molecular weight of 381.13 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 67963503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).