2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid

C15H24F3N3O4 — CID 122014262

IUPAC2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C15H24F3N3O4/c1-10(13(23)24)8-20(2)14(25)19-11-4-3-7-21(9-11)12(22)5-6-15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,25)(H,23,24)/t10?,11-/m1/s1
InChIKeyZPFPACXKNHRKNJ-RRKGBCIJSA-N
MW367.37 g/mol
LogP1.68
Rot. Bonds6

About 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid (PubChem CID 122014262) has the molecular formula C15H24F3N3O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
PubChem CID122014262
Molecular FormulaC15H24F3N3O4
Molecular Weight367.37 g/mol
Exact Mass367.17
IUPAC Name2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C15H24F3N3O4/c1-10(13(23)24)8-20(2)14(25)19-11-4-3-7-21(9-11)12(22)5-6-15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,25)(H,23,24)/t10?,11-/m1/s1
InChIKeyZPFPACXKNHRKNJ-RRKGBCIJSA-N
XLogP1.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid (CID 122014262) is 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The InChIKey is ZPFPACXKNHRKNJ-RRKGBCIJSA-N. The full InChI is InChI=1S/C15H24F3N3O4/c1-10(13(23)24)8-20(2)14(25)19-11-4-3-7-21(9-11)12(22)5-6-15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,25)(H,23,24)/t10?,11-/m1/s1.
What are the key properties of 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid has a molecular weight of 367.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122014262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).