3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid

C16H18N2O4S — CID 90431099

IUPAC3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(CCC(=O)O)c2)n1
InChIInChI=1S/C16H18N2O4S/c1-16(2,3)22-15(21)12-9-23-14(18-12)10-6-7-17-11(8-10)4-5-13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyYCASXMADYBCWTF-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.18
Rot. Bonds5

About 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid

3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 90431099) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
PubChem CID90431099
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(CCC(=O)O)c2)n1
InChIInChI=1S/C16H18N2O4S/c1-16(2,3)22-15(21)12-9-23-14(18-12)10-6-7-17-11(8-10)4-5-13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyYCASXMADYBCWTF-UHFFFAOYSA-N
XLogP3.18
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid (CID 90431099) is 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid is CC(C)(C)OC(=O)c1csc(-c2ccnc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid?
The InChIKey is YCASXMADYBCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-16(2,3)22-15(21)12-9-23-14(18-12)10-6-7-17-11(8-10)4-5-13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid?
3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 90431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).