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

C9H15F3N2O3 — CID 54995555

IUPACmethyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](C)N
InChIInChI=1S/C9H15F3N2O3/c1-6(13)8(16)14(5-9(10,11)12)4-3-7(15)17-2/h6H,3-5,13H2,1-2H3/t6-/m1/s1
InChIKeyTUQZARTUQQPJDO-ZCFIWIBFSA-N
MW256.22 g/mol
LogP0.29
Rot. Bonds5

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

methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54995555) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54995555
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](C)N
InChIInChI=1S/C9H15F3N2O3/c1-6(13)8(16)14(5-9(10,11)12)4-3-7(15)17-2/h6H,3-5,13H2,1-2H3/t6-/m1/s1
InChIKeyTUQZARTUQQPJDO-ZCFIWIBFSA-N
XLogP0.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 54995555) is methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](C)N.
What is the InChIKey of methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is TUQZARTUQQPJDO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(13)8(16)14(5-9(10,11)12)4-3-7(15)17-2/h6H,3-5,13H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 256.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-aminopropanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54995555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).