methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate

C11H19F3N2O3 — CID 54872051

IUPACmethyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(N)C(C)C
InChIInChI=1S/C11H19F3N2O3/c1-7(2)9(15)10(18)16(6-11(12,13)14)5-4-8(17)19-3/h7,9H,4-6,15H2,1-3H3
InChIKeyYELNFWZHIJSAIL-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.92
Rot. Bonds6

About methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54872051) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54872051
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Namemethyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(N)C(C)C
InChIInChI=1S/C11H19F3N2O3/c1-7(2)9(15)10(18)16(6-11(12,13)14)5-4-8(17)19-3/h7,9H,4-6,15H2,1-3H3
InChIKeyYELNFWZHIJSAIL-UHFFFAOYSA-N
XLogP0.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 54872051) is methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C(N)C(C)C.
What is the InChIKey of methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is YELNFWZHIJSAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-7(2)9(15)10(18)16(6-11(12,13)14)5-4-8(17)19-3/h7,9H,4-6,15H2,1-3H3.
What are the key properties of methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 284.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methylbutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54872051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).