2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid

C13H15F3N2O3 — CID 60839471

IUPAC2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N2O3/c1-7(2)18(6-11(20)21)5-10(19)17-9-4-3-8(14)12(15)13(9)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDOTNJOTWUGBLLN-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.84
Rot. Bonds6

About 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid

2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid (PubChem CID 60839471) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
PubChem CID60839471
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N2O3/c1-7(2)18(6-11(20)21)5-10(19)17-9-4-3-8(14)12(15)13(9)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDOTNJOTWUGBLLN-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838636
2-[3-methylbutyl(methylsulfonyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113153366
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
2-(N-methylsulfonylanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 113153696
2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701
N-(2,3,4-trifluorophenyl)carbamoyl chloride
CID 135378895
2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197781
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid (CID 60839471) is 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid?
The InChIKey is DOTNJOTWUGBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-7(2)18(6-11(20)21)5-10(19)17-9-4-3-8(14)12(15)13(9)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid?
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid has a molecular weight of 304.27 g/mol, XLogP of 1.84, 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-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).