3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C16H18F3NO4S — CID 120516296

IUPAC3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCSCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)24-12-3-1-10(2-4-12)13(9-14(21)22)20-15(23)11-5-7-25-8-6-11/h1-4,11,13H,5-9H2,(H,20,23)(H,21,22)
InChIKeyUHWVOXQVRLYQHE-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.36
Rot. Bonds6

About 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 120516296) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID120516296
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCSCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)24-12-3-1-10(2-4-12)13(9-14(21)22)20-15(23)11-5-7-25-8-6-11/h1-4,11,13H,5-9H2,(H,20,23)(H,21,22)
InChIKeyUHWVOXQVRLYQHE-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189903
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866

Frequently Asked Questions

What is the IUPAC name of 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 120516296) is 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CC(NC(=O)C1CCSCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is UHWVOXQVRLYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c17-16(18,19)24-12-3-1-10(2-4-12)13(9-14(21)22)20-15(23)11-5-7-25-8-6-11/h1-4,11,13H,5-9H2,(H,20,23)(H,21,22).
What are the key properties of 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 377.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 120516296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).