2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid

C9H15F3N2O3 — CID 60838128

IUPAC2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-6(2)14(4-8(16)17)3-7(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPFURGWYUGGZXMF-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds6

About 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid

2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid (PubChem CID 60838128) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid
PubChem CID60838128
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-6(2)14(4-8(16)17)3-7(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPFURGWYUGGZXMF-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ala-Gly
CID 6998029
N-Glycylalanine
CID 98153
Glycyl-L-alanine
CID 1551643
D-Alanylglycine
CID 6992371
Alanylglycine
CID 79094
Glycylalanine, D-
CID 11966077
Ala-Ala-Gly
CID 7010590
N-(L-Alanyl)-N-methylglycine
CID 20111965
L-alanyl-L-alanine trifluoroacetate
CID 49796171
2-[(2,2,2-Trifluoroacetyl)amino]propanoic acid
CID 291682
2-[Methyl({[(propan-2-yl)carbamoyl]methyl})amino]acetic acid
CID 7130737
2-Acetamido-3,3,3-trifluoropropanoic acid
CID 130192291

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid (CID 60838128) is 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid?
The InChIKey is PFURGWYUGGZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(2)14(4-8(16)17)3-7(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid?
2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).