2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

C8H13F3N2O3 — CID 62639826

IUPAC2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(7(15)16)13(2)3-6(14)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyNVJBPVGNWYBBOD-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.07
Rot. Bonds5

About 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (PubChem CID 62639826) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
PubChem CID62639826
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(7(15)16)13(2)3-6(14)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyNVJBPVGNWYBBOD-UHFFFAOYSA-N
XLogP0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
Ala-Gly
CID 6998029
Ala-Ala-Ala
CID 5478845
N-Glycylalanine
CID 98153
Glycyl-L-alanine
CID 1551643
DL-Alanyl-DL-alanine
CID 601
alanyl-D-alanine
CID 96796
D-Alanylglycine
CID 6992371
Glycylglycylalanine
CID 6992378
Alanylglycine
CID 79094
2-[[2-[(2-Aminoacetyl)amino]acetyl]amino]propanoic acid
CID 140576

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (CID 62639826) is 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is CC(C(=O)O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The InChIKey is NVJBPVGNWYBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(7(15)16)13(2)3-6(14)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 62639826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).