methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate

C10H15N3O3S — CID 107040035

IUPACmethyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC(C)C(N)=O)n1
InChIInChI=1S/C10H15N3O3S/c1-6(9(11)15)12-10-13-7(5-17-10)3-4-8(14)16-2/h5-6H,3-4H2,1-2H3,(H2,11,15)(H,12,13)
InChIKeyAJTHSPHBDBVKQY-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.53
Rot. Bonds6

About methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040035) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040035
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Namemethyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC(C)C(N)=O)n1
InChIInChI=1S/C10H15N3O3S/c1-6(9(11)15)12-10-13-7(5-17-10)3-4-8(14)16-2/h5-6H,3-4H2,1-2H3,(H2,11,15)(H,12,13)
InChIKeyAJTHSPHBDBVKQY-UHFFFAOYSA-N
XLogP0.53
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]propanoate
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3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 2-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]acetate
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3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-(1-cyclopropylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107040405

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040035) is methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NC(C)C(N)=O)n1.
What is the InChIKey of methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is AJTHSPHBDBVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(9(11)15)12-10-13-7(5-17-10)3-4-8(14)16-2/h5-6H,3-4H2,1-2H3,(H2,11,15)(H,12,13).
What are the key properties of methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 257.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).