2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H13F3N2O4 — CID 79258622

IUPAC2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(=O)NCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-6(15)13-3-2-7(16)14(4-8(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyORAZSRPGNYWIME-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.01
Rot. Bonds6

About 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258622) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258622
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(=O)NCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-6(15)13-3-2-7(16)14(4-8(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyORAZSRPGNYWIME-UHFFFAOYSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[acetyl(methyl)amino]acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258213
2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79260507
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881
3-acetamido-N,N-diethylpropanamide;ethane
CID 143532923
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264664
2-[2-(dimethylsulfamoyl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106341305
2-[2-(2-methoxyethoxy)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266737
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265962

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258622) is 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is CC(=O)NCCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ORAZSRPGNYWIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-6(15)13-3-2-7(16)14(4-8(17)18)5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 270.21 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).