2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid

C9H15N3O3S — CID 106108578

IUPAC2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCOC(CNc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-5(2)7-11-9(16-12-7)10-4-6(15-3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyKLZKGYYUSGKIFZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.17
Rot. Bonds6

About 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid

2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (PubChem CID 106108578) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
PubChem CID106108578
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCOC(CNc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C9H15N3O3S/c1-5(2)7-11-9(16-12-7)10-4-6(15-3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyKLZKGYYUSGKIFZ-UHFFFAOYSA-N
XLogP1.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (CID 106108578) is 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is COC(CNc1nc(C(C)C)ns1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The InChIKey is KLZKGYYUSGKIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(2)7-11-9(16-12-7)10-4-6(15-3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid has a molecular weight of 245.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 106108578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).