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

C8H13N3O3S — CID 106108447

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid
SMILESCCc1nsc(NCC(OC)C(=O)O)n1
InChIInChI=1S/C8H13N3O3S/c1-3-6-10-8(15-11-6)9-4-5(14-2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJRPQCZAYMPFTLH-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.61
Rot. Bonds6

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

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid (PubChem CID 106108447) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid
PubChem CID106108447
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid
SMILESCCc1nsc(NCC(OC)C(=O)O)n1
InChIInChI=1S/C8H13N3O3S/c1-3-6-10-8(15-11-6)9-4-5(14-2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJRPQCZAYMPFTLH-UHFFFAOYSA-N
XLogP0.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid (CID 106108447) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid is CCc1nsc(NCC(OC)C(=O)O)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid?
The InChIKey is JRPQCZAYMPFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-6-10-8(15-11-6)9-4-5(14-2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).