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

C14H24N4O3S — CID 82309641

IUPAC3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCN(C)C(=O)CN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C14H24N4O3S/c1-4-6-8-17(3)12(19)10-18(9-7-13(20)21)14-16-15-11(5-2)22-14/h4-10H2,1-3H3,(H,20,21)
InChIKeyDXRLPEMVYACNLH-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.64
Rot. Bonds10

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

3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82309641) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82309641
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCN(C)C(=O)CN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C14H24N4O3S/c1-4-6-8-17(3)12(19)10-18(9-7-13(20)21)14-16-15-11(5-2)22-14/h4-10H2,1-3H3,(H,20,21)
InChIKeyDXRLPEMVYACNLH-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid with MolForge

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Related Compounds

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310312
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309807
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
CID 82309917
3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155079
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
CID 82327127
2-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155056
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
CID 82310164
N-[2-[butyl(methyl)amino]-2-oxoethyl]-N-ethylbutanamide
CID 142102224
3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid
CID 82180523

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82309641) is 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is CCCCN(C)C(=O)CN(CCC(=O)O)c1nnc(CC)s1.
What is the InChIKey of 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is DXRLPEMVYACNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-4-6-8-17(3)12(19)10-18(9-7-13(20)21)14-16-15-11(5-2)22-14/h4-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 328.44 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).