[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate

C10H15F3N2O4 — CID 170203181

IUPAC[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OC[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-6(15-9(18)10(11,12)13)5-19-8(17)4-3-7(16)14-2/h6H,3-5H2,1-2H3,(H,14,16)(H,15,18)/t6-/m0/s1
InChIKeyPGMQQHMDVRWXJW-LURJTMIESA-N
MW284.23 g/mol
LogP0.12
Rot. Bonds6

About [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate

[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate (PubChem CID 170203181) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
PubChem CID170203181
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OC[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-6(15-9(18)10(11,12)13)5-19-8(17)4-3-7(16)14-2/h6H,3-5H2,1-2H3,(H,14,16)(H,15,18)/t6-/m0/s1
InChIKeyPGMQQHMDVRWXJW-LURJTMIESA-N
XLogP0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate (CID 170203181) is [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)OC[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is PGMQQHMDVRWXJW-LURJTMIESA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-6(15-9(18)10(11,12)13)5-19-8(17)4-3-7(16)14-2/h6H,3-5H2,1-2H3,(H,14,16)(H,15,18)/t6-/m0/s1.
What are the key properties of [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate?
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 284.23 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 170203181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).