3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid

C10H15N3O5S — CID 82309649

IUPAC3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
SMILESCOCc1nnc(N(CC(=O)O)CC(C)C(=O)O)s1
InChIInChI=1S/C10H15N3O5S/c1-6(9(16)17)3-13(4-8(14)15)10-12-11-7(19-10)5-18-2/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLJIAMVNGOKGJRC-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.30
Rot. Bonds8

About 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid

3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid (PubChem CID 82309649) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
PubChem CID82309649
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
SMILESCOCc1nnc(N(CC(=O)O)CC(C)C(=O)O)s1
InChIInChI=1S/C10H15N3O5S/c1-6(9(16)17)3-13(4-8(14)15)10-12-11-7(19-10)5-18-2/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLJIAMVNGOKGJRC-UHFFFAOYSA-N
XLogP0.30
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid (CID 82309649) is 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid is COCc1nnc(N(CC(=O)O)CC(C)C(=O)O)s1.
What is the InChIKey of 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is LJIAMVNGOKGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-6(9(16)17)3-13(4-8(14)15)10-12-11-7(19-10)5-18-2/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid?
3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 289.31 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82309649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).