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

C10H16F3NO4 — CID 55007971

IUPAC2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-7(9(16)17)5-14(2)8(15)3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyGESHCTWXSYGGEM-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.13
Rot. Bonds7

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

2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (PubChem CID 55007971) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
PubChem CID55007971
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-7(9(16)17)5-14(2)8(15)3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyGESHCTWXSYGGEM-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
2,2-Dimethyl-3-[methyl-(2,2,2-trifluoroacetyl)amino]propionic acid ethyl ester
CID 90176642
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
Ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate;2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
CID 160422014
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
CID 162686853
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
CID 162686857
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
Methyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54978348

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (CID 55007971) is 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is CC(CN(C)C(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The InChIKey is GESHCTWXSYGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-7(9(16)17)5-14(2)8(15)3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 55007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).