2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H21F3N2O3 — CID 107472383

IUPAC2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)CC(CN)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)4-8(5-16)10(20)17(6-9(18)19)7-12(13,14)15/h8H,4-7,16H2,1-3H3,(H,18,19)
InChIKeyWXWPKDSYXSSBAJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.47
Rot. Bonds6

About 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107472383) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107472383
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)CC(CN)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)4-8(5-16)10(20)17(6-9(18)19)7-12(13,14)15/h8H,4-7,16H2,1-3H3,(H,18,19)
InChIKeyWXWPKDSYXSSBAJ-UHFFFAOYSA-N
XLogP1.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-(aminomethyl)-N-(2-hydroxyethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 107471673
2-(aminomethyl)-N-butyl-4,4-dimethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 107471569
2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258497
2-(aminomethyl)-N,N-dibutyl-4,4-dimethylpentanamide
CID 107471112
2-[(2-amino-2-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79811378
2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265061
2-(aminomethyl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pentanamide
CID 65227637
2-(aminomethyl)-N-ethyl-N-(3-hydroxypropyl)-4,4-dimethylpentanamide
CID 107472719
2-(aminomethyl)-N,N-bis(2-cyanoethyl)-4,4-dimethylpentanamide
CID 107471659
2-(aminomethyl)-N-benzyl-N-ethyl-4,4-dimethylpentanamide
CID 107471113
2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-4,4-dimethyl-N-(2-methylpropyl)pentanamide
CID 107471656
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107472383) is 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)CC(CN)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WXWPKDSYXSSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-11(2,3)4-8(5-16)10(20)17(6-9(18)19)7-12(13,14)15/h8H,4-7,16H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 298.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107472383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).