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

C11H18N4O3S2 — CID 43473619

IUPAC4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
SMILESCCCSc1nsc(NC(=O)CNCCCC(=O)O)n1
InChIInChI=1S/C11H18N4O3S2/c1-2-6-19-11-14-10(20-15-11)13-8(16)7-12-5-3-4-9(17)18/h12H,2-7H2,1H3,(H,17,18)(H,13,14,15,16)
InChIKeyHCXPBHKJMAGZHL-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.43
Rot. Bonds10

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

4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid (PubChem CID 43473619) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
PubChem CID43473619
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Name4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
SMILESCCCSc1nsc(NC(=O)CNCCCC(=O)O)n1
InChIInChI=1S/C11H18N4O3S2/c1-2-6-19-11-14-10(20-15-11)13-8(16)7-12-5-3-4-9(17)18/h12H,2-7H2,1H3,(H,17,18)(H,13,14,15,16)
InChIKeyHCXPBHKJMAGZHL-UHFFFAOYSA-N
XLogP1.43
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.43
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 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid (CID 43473619) is 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid is CCCSc1nsc(NC(=O)CNCCCC(=O)O)n1.
What is the InChIKey of 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The InChIKey is HCXPBHKJMAGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-2-6-19-11-14-10(20-15-11)13-8(16)7-12-5-3-4-9(17)18/h12H,2-7H2,1H3,(H,17,18)(H,13,14,15,16).
What are the key properties of 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 43473619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).