3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H16FNO4S — CID 67287281

IUPAC3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)6-9-7(13)4-5-19-9/h4-5,8H,6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVHGQBSZLMGVPHN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.41
Rot. Bonds4

About 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67287281) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67287281
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)6-9-7(13)4-5-19-9/h4-5,8H,6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVHGQBSZLMGVPHN-UHFFFAOYSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67287281) is 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1sccc1F)C(=O)O.
What is the InChIKey of 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VHGQBSZLMGVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)6-9-7(13)4-5-19-9/h4-5,8H,6H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67287281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).