3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid

C11H18F3NO4 — CID 86812812

IUPAC3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)COCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyMBJVQRIUDHOLHW-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.52
Rot. Bonds8

About 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid

3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid (PubChem CID 86812812) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
PubChem CID86812812
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)COCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyMBJVQRIUDHOLHW-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-[(2-methoxy-2-methylpropanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103028948
3-Amino-propionic acid dipropylcarbamoylmethyl ester trifluoroacetate
CID 86663346
3-[(2-Ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
CID 155340816
Tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 155341204
1-Methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114215
1-Ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114284
2-Methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 55007971
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
CID 55123102
Methyl 3-[(2-ethoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60794009
Methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60795256
2-[2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327104
2-[2-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327292

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid (CID 86812812) is 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)COCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The InChIKey is MBJVQRIUDHOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-8(2)5-15(4-3-10(17)18)9(16)6-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 86812812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).