3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid

C8H11F3N2O4 — CID 120515207

IUPAC3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)4-13-6(15)3-5(14)12-2-1-7(16)17/h1-4H2,(H,12,14)(H,13,15)(H,16,17)
InChIKeyIJLCVCBOAXRSNW-UHFFFAOYSA-N
MW256.18 g/mol
LogP-0.35
Rot. Bonds6

About 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid

3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid (PubChem CID 120515207) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
PubChem CID120515207
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)4-13-6(15)3-5(14)12-2-1-7(16)17/h1-4H2,(H,12,14)(H,13,15)(H,16,17)
InChIKeyIJLCVCBOAXRSNW-UHFFFAOYSA-N
XLogP-0.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid (CID 120515207) is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid is O=C(O)CCNC(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The InChIKey is IJLCVCBOAXRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4/c9-8(10,11)4-13-6(15)3-5(14)12-2-1-7(16)17/h1-4H2,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid has a molecular weight of 256.18 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 120515207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).