2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid

C13H21N3O3S — CID 115429419

IUPAC2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1snnc1C(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-5-13(6-2,12(18)19)7-14-11(17)10-9(8(3)4)15-16-20-10/h8H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyKHUPLJBCNBLPHW-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.28
Rot. Bonds7

About 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid

2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid (PubChem CID 115429419) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
PubChem CID115429419
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1snnc1C(C)C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-5-13(6-2,12(18)19)7-14-11(17)10-9(8(3)4)15-16-20-10/h8H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyKHUPLJBCNBLPHW-UHFFFAOYSA-N
XLogP2.28
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid (CID 115429419) is 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1snnc1C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The InChIKey is KHUPLJBCNBLPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-13(6-2,12(18)19)7-14-11(17)10-9(8(3)4)15-16-20-10/h8H,5-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115429419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).