3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid

C10H16N4O3S2 — CID 43466521

IUPAC3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CNCCC(=O)O)n1
InChIInChI=1S/C10H16N4O3S2/c1-2-5-18-10-13-9(19-14-10)12-7(15)6-11-4-3-8(16)17/h11H,2-6H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeyFNIKKNZHKNIMTE-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.04
Rot. Bonds9

About 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid

3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (PubChem CID 43466521) has the molecular formula C10H16N4O3S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
PubChem CID43466521
Molecular FormulaC10H16N4O3S2
Molecular Weight304.40 g/mol
Exact Mass304.07
IUPAC Name3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CNCCC(=O)O)n1
InChIInChI=1S/C10H16N4O3S2/c1-2-5-18-10-13-9(19-14-10)12-7(15)6-11-4-3-8(16)17/h11H,2-6H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeyFNIKKNZHKNIMTE-UHFFFAOYSA-N
XLogP1.04
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (CID 43466521) is 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is CCCSc1nsc(NC(=O)CNCCC(=O)O)n1.
What is the InChIKey of 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The InChIKey is FNIKKNZHKNIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S2/c1-2-5-18-10-13-9(19-14-10)12-7(15)6-11-4-3-8(16)17/h11H,2-6H2,1H3,(H,16,17)(H,12,13,14,15).
What are the key properties of 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid has a molecular weight of 304.40 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 43466521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).