3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid

C12H17F3N2O4 — CID 174241820

IUPAC3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)F)C(=O)N(C)C(CC1CC1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-6(16-11(21)12(13,14)15)9(18)17(2)8(10(19)20)5-7-3-4-7/h6-8H,3-5H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyIQOWJGGBSXNXEG-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.77
Rot. Bonds6

About 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid

3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 174241820) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID174241820
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)F)C(=O)N(C)C(CC1CC1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-6(16-11(21)12(13,14)15)9(18)17(2)8(10(19)20)5-7-3-4-7/h6-8H,3-5H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyIQOWJGGBSXNXEG-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid (CID 174241820) is 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid is CC(NC(=O)C(F)(F)F)C(=O)N(C)C(CC1CC1)C(=O)O.
What is the InChIKey of 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is IQOWJGGBSXNXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-6(16-11(21)12(13,14)15)9(18)17(2)8(10(19)20)5-7-3-4-7/h6-8H,3-5H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 174241820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).