methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate

C7H11N3O3S — CID 22887917

IUPACmethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc(OC)ns1
InChIInChI=1S/C7H11N3O3S/c1-4(5(11)12-2)8-7-9-6(13-3)10-14-7/h4H,1-3H3,(H,8,9,10)/t4-/m0/s1
InChIKeyHESLVACIMUYBRH-BYPYZUCNSA-N
MW217.25 g/mol
LogP0.52
Rot. Bonds4

About methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate

methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate (PubChem CID 22887917) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate
PubChem CID22887917
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc(OC)ns1
InChIInChI=1S/C7H11N3O3S/c1-4(5(11)12-2)8-7-9-6(13-3)10-14-7/h4H,1-3H3,(H,8,9,10)/t4-/m0/s1
InChIKeyHESLVACIMUYBRH-BYPYZUCNSA-N
XLogP0.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate (CID 22887917) is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate is COC(=O)[C@H](C)Nc1nc(OC)ns1.
What is the InChIKey of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate?
The InChIKey is HESLVACIMUYBRH-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-4(5(11)12-2)8-7-9-6(13-3)10-14-7/h4H,1-3H3,(H,8,9,10)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate?
methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate has a molecular weight of 217.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]propanoate is sourced from PubChem (CID 22887917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).