(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C13H22F3N3O4 — CID 67864477

IUPAC(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O2.C2HF3O2/c1-7(2)6-8(12)11(16)14-5-3-4-9(14)10(13)15;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H2,13,15);(H,6,7)/t8-,9-;/m0./s1
InChIKeyGTYBDUSUZFHDHQ-OZZZDHQUSA-N
MW341.33 g/mol
LogP0.47
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67864477) has the molecular formula C13H22F3N3O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67864477
Molecular FormulaC13H22F3N3O4
Molecular Weight341.33 g/mol
Exact Mass341.16
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O2.C2HF3O2/c1-7(2)6-8(12)11(16)14-5-3-4-9(14)10(13)15;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H2,13,15);(H,6,7)/t8-,9-;/m0./s1
InChIKeyGTYBDUSUZFHDHQ-OZZZDHQUSA-N
XLogP0.47
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67864477) is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GTYBDUSUZFHDHQ-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H21N3O2.C2HF3O2/c1-7(2)6-8(12)11(16)14-5-3-4-9(14)10(13)15;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H2,13,15);(H,6,7)/t8-,9-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 341.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67864477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).