3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid

C11H16N6O4S — CID 18322818

IUPAC3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCCC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C11H16N6O4S/c12-10(13)17-11-16-6(5-22-11)9(21)15-3-1-7(18)14-4-2-8(19)20/h5H,1-4H2,(H,14,18)(H,15,21)(H,19,20)(H4,12,13,16,17)
InChIKeyNUFOSUFOGYAHID-UHFFFAOYSA-N
MW328.35 g/mol
LogP-1.24
Rot. Bonds8

About 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid

3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid (PubChem CID 18322818) has the molecular formula C11H16N6O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid
PubChem CID18322818
Molecular FormulaC11H16N6O4S
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Name3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCCC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C11H16N6O4S/c12-10(13)17-11-16-6(5-22-11)9(21)15-3-1-7(18)14-4-2-8(19)20/h5H,1-4H2,(H,14,18)(H,15,21)(H,19,20)(H4,12,13,16,17)
InChIKeyNUFOSUFOGYAHID-UHFFFAOYSA-N
XLogP-1.24
TPSA172.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid (CID 18322818) is 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid is NC(N)=Nc1nc(C(=O)NCCC(=O)NCCC(=O)O)cs1.
What is the InChIKey of 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid?
The InChIKey is NUFOSUFOGYAHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4S/c12-10(13)17-11-16-6(5-22-11)9(21)15-3-1-7(18)14-4-2-8(19)20/h5H,1-4H2,(H,14,18)(H,15,21)(H,19,20)(H4,12,13,16,17).
What are the key properties of 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid?
3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid has a molecular weight of 328.35 g/mol, XLogP of -1.24, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18322818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).