3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H8F3NO3S — CID 2783093

IUPAC3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKeyLAPSEFLUNMVPQL-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.94
Rot. Bonds4

About 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 2783093) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID2783093
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKeyLAPSEFLUNMVPQL-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-3-(thiophen-2-yl)propanoic acid
CID 249306
8-(Thiophene-2-carbonylamino)octanoic acid
CID 10635685
(S)-3-Amino-3-(thiophen-2-yl)propanoic acid
CID 86716
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
3-Acetamido-3-(thiophen-2-yl)propanoic acid
CID 16227560
3-(Carbamoylamino)-3-(thiophen-2-yl)propanoic acid
CID 42930597
3-(5-Bromothiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 2779303
5-Methylsulfanyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 2819375
(S)-acetylamino(2-thienyl)acetic acid
CID 52114044
3-Thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 328215
3-acetamido-N-cyclopropyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 53507844
2,2-Difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 10686150

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 2783093) is 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is LAPSEFLUNMVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15).
What are the key properties of 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 267.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 2783093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).