3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid

C10H17F3N2O4 — CID 122011324

IUPAC3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid
SMILESCOC(CCNC(=O)N(C)CCC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-15(6-4-8(16)17)9(18)14-5-3-7(19-2)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVCTADOGCUAJZOY-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.07
Rot. Bonds7

About 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid

3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid (PubChem CID 122011324) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid
PubChem CID122011324
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid
SMILESCOC(CCNC(=O)N(C)CCC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-15(6-4-8(16)17)9(18)14-5-3-7(19-2)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVCTADOGCUAJZOY-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid (CID 122011324) is 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid is COC(CCNC(=O)N(C)CCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid?
The InChIKey is VCTADOGCUAJZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-15(6-4-8(16)17)9(18)14-5-3-7(19-2)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid?
3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4,4,4-trifluoro-3-methoxybutyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122011324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).