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

C11H18N4O3S2 — CID 62639244

IUPAC2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(C)C(C)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S2/c1-4-5-19-11-13-10(20-14-11)12-8(16)6-15(3)7(2)9(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H,12,13,14,16)
InChIKeyVQOLKTHPJRDYRG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.38
Rot. Bonds8

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

2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (PubChem CID 62639244) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
PubChem CID62639244
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Name2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(C)C(C)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S2/c1-4-5-19-11-13-10(20-14-11)12-8(16)6-15(3)7(2)9(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H,12,13,14,16)
InChIKeyVQOLKTHPJRDYRG-UHFFFAOYSA-N
XLogP1.38
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (CID 62639244) is 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is CCCSc1nsc(NC(=O)CN(C)C(C)C(=O)O)n1.
What is the InChIKey of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The InChIKey is VQOLKTHPJRDYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-4-5-19-11-13-10(20-14-11)12-8(16)6-15(3)7(2)9(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H,12,13,14,16).
What are the key properties of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 62639244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).