2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H13F3N2O3 — CID 79258497

IUPAC2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-5(12)7(16)13(3-6(14)15)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,15)
InChIKeyFMRMADXKARXGBM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.20
Rot. Bonds5

About 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258497) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258497
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-5(12)7(16)13(3-6(14)15)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,15)
InChIKeyFMRMADXKARXGBM-UHFFFAOYSA-N
XLogP0.20
TPSA83.63 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 ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-butyl-N-(2,2,2-trifluoroethyl)butanamide
CID 79024297
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107472383
(2S)-2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 79024502
2-[[(2S)-2-aminobutanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 79022935
2-[[ethyl(2-ethylbutyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263920
2-[(2-amino-2-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79811378
(2R)-2-amino-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 104903332
2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265061
2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266133
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61164150
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 60947251
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61163957

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258497) is 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCC(N)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FMRMADXKARXGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-2-5(12)7(16)13(3-6(14)15)4-8(9,10)11/h5H,2-4,12H2,1H3,(H,14,15).
What are the key properties of 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).