3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid

C11H16N2O4S — CID 103486836

IUPAC3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCCOC(=O)C(C)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c1-3-17-10(16)7(2)12-11-13-8(6-18-11)4-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKYRQCDGXUXEYMY-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.52
Rot. Bonds7

About 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486836) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486836
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCCOC(=O)C(C)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c1-3-17-10(16)7(2)12-11-13-8(6-18-11)4-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKYRQCDGXUXEYMY-UHFFFAOYSA-N
XLogP1.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 114137997
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
ethyl 3-[2-(1-ethoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103486713
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
ethyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 80575699
ethyl 3-[2-(1-pyridin-4-ylethylamino)-1,3-thiazol-4-yl]propanoate
CID 103486235
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 80575991
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486624
3-[(4-ethyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 62963347

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103486836) is 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid is CCOC(=O)C(C)Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is KYRQCDGXUXEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-17-10(16)7(2)12-11-13-8(6-18-11)4-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).