(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate

C14H17F3N4O7 — CID 102404163

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)F)C(=O)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H17F3N4O7/c1-6(19-12(26)7(2)20-13(27)14(15,16)17)11(25)18-5-10(24)28-21-8(22)3-4-9(21)23/h6-7H,3-5H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)/t6-,7-/m0/s1
InChIKeyJFEWKBPGLAHPKK-BQBZGAKWSA-N
MW410.31 g/mol
LogP-1.72
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate (PubChem CID 102404163) has the molecular formula C14H17F3N4O7 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate
PubChem CID102404163
Molecular FormulaC14H17F3N4O7
Molecular Weight410.31 g/mol
Exact Mass410.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)F)C(=O)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H17F3N4O7/c1-6(19-12(26)7(2)20-13(27)14(15,16)17)11(25)18-5-10(24)28-21-8(22)3-4-9(21)23/h6-7H,3-5H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)/t6-,7-/m0/s1
InChIKeyJFEWKBPGLAHPKK-BQBZGAKWSA-N
XLogP-1.72
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate (CID 102404163) is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate is C[C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)F)C(=O)NCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The InChIKey is JFEWKBPGLAHPKK-BQBZGAKWSA-N. The full InChI is InChI=1S/C14H17F3N4O7/c1-6(19-12(26)7(2)20-13(27)14(15,16)17)11(25)18-5-10(24)28-21-8(22)3-4-9(21)23/h6-7H,3-5H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)/t6-,7-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate has a molecular weight of 410.31 g/mol, XLogP of -1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 102404163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).