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

C10H17N3O3S — CID 22887919

IUPACmethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(OC)ns1
InChIInChI=1S/C10H17N3O3S/c1-6(2)5-7(8(14)15-3)11-10-12-9(16-4)13-17-10/h6-7H,5H2,1-4H3,(H,11,12,13)/t7-/m0/s1
InChIKeyVITYSTLWGMBOOW-ZETCQYMHSA-N
MW259.33 g/mol
LogP1.55
Rot. Bonds6

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

methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate (PubChem CID 22887919) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate
PubChem CID22887919
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(OC)ns1
InChIInChI=1S/C10H17N3O3S/c1-6(2)5-7(8(14)15-3)11-10-12-9(16-4)13-17-10/h6-7H,5H2,1-4H3,(H,11,12,13)/t7-/m0/s1
InChIKeyVITYSTLWGMBOOW-ZETCQYMHSA-N
XLogP1.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.55
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]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate (CID 22887919) is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(OC)ns1.
What is the InChIKey of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate?
The InChIKey is VITYSTLWGMBOOW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-6(2)5-7(8(14)15-3)11-10-12-9(16-4)13-17-10/h6-7H,5H2,1-4H3,(H,11,12,13)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate?
methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-4-methylpentanoate has a molecular weight of 259.33 g/mol, XLogP of 1.55, 6 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]-4-methylpentanoate is sourced from PubChem (CID 22887919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).