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

C9H14F3NO4 — CID 60989648

IUPAC3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(4-2-8(15)16)7(14)3-5-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16)
InChIKeyDGRCJIRHQGEEOM-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.89
Rot. Bonds7

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

3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (PubChem CID 60989648) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
PubChem CID60989648
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(4-2-8(15)16)7(14)3-5-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16)
InChIKeyDGRCJIRHQGEEOM-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.89
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

2-Fluoro-3-[3-methoxypropyl(pentyl)amino]-3-oxopropanoic acid
CID 139663366
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
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
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
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511
Methyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54978348

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (CID 60989648) is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The InChIKey is DGRCJIRHQGEEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-13(4-2-8(15)16)7(14)3-5-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16).
What are the key properties of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 60989648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).