2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C8H13F3N2O3 — CID 79788681

IUPAC2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(=O)NCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(14)12-3-4-13-7(2,6(15)16)8(9,10)11/h13H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeySZAGMDSOIHHLRU-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.12
Rot. Bonds5

About 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788681) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788681
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(=O)NCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(14)12-3-4-13-7(2,6(15)16)8(9,10)11/h13H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeySZAGMDSOIHHLRU-UHFFFAOYSA-N
XLogP0.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Glycylalanine
CID 98153
Glycyl-L-alanine
CID 1551643
Glycylalanine, D-
CID 11966077
L-alanyl-L-alanine trifluoroacetate
CID 49796171
2-[(2,2,2-Trifluoroacetyl)amino]propanoic acid
CID 291682
2-Acetamido-3,3,3-trifluoropropanoic acid
CID 130192291
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
(2S)-2-(trifluoroacetamido)propanoic acid
CID 11217652
(2S)-2-acetamido-3,3,3-trifluoropropanoic acid
CID 167726951
N-trifluoroacetyl alanyl glycine
CID 137552848
2-Methylalanylglycine
CID 61264667
t-Butyl-alanyl-l-alanine
CID 124158616

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788681) is 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(=O)NCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SZAGMDSOIHHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(14)12-3-4-13-7(2,6(15)16)8(9,10)11/h13H,3-4H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).