3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

C10H16F3NO4 — CID 54898493

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-2-14(5-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyYQVYHHUEHIWJHC-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.28
Rot. Bonds8

About 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (PubChem CID 54898493) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
PubChem CID54898493
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-2-14(5-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyYQVYHHUEHIWJHC-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587829
Methyl 3-[(3-methoxy-3-oxopropyl)-(1,1,1-trifluoropropan-2-yl)amino]-3-oxopropanoate
CID 117896777
2-Fluoro-3-[3-methoxypropyl(pentyl)amino]-3-oxopropanoic acid
CID 139663366
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
3-[3-(2,2,2-Trifluoroethoxy)propanoylamino]propanoic acid
CID 43354731
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511
N-(3-hydroxypropyl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propanamide
CID 54917438

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (CID 54898493) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The InChIKey is YQVYHHUEHIWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-2-14(5-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 54898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).