3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid

C8H13F3N2O5 — CID 138991823

IUPAC3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)NCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c7-3-1-5(9)8-4-2-6(10)11;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9)(H,10,11);(H,6,7)
InChIKeyKUKWTCDUOIFPFA-UHFFFAOYSA-N
MW274.19 g/mol
LogP-0.44
Rot. Bonds5

About 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138991823) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID138991823
Molecular FormulaC8H13F3N2O5
Molecular Weight274.19 g/mol
Exact Mass274.08
IUPAC Name3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)NCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c7-3-1-5(9)8-4-2-6(10)11;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9)(H,10,11);(H,6,7)
InChIKeyKUKWTCDUOIFPFA-UHFFFAOYSA-N
XLogP-0.44
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 138991823) is 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid is NCCC(=O)NCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KUKWTCDUOIFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3.C2HF3O2/c7-3-1-5(9)8-4-2-6(10)11;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9)(H,10,11);(H,6,7).
What are the key properties of 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 274.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropanoylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138991823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).