3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

C11H19F3N2O4 — CID 63833356

IUPAC3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-8(2)16(5-3-9(17)18)10(19)15-4-6-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyMVVAONLCWCWBEB-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.46
Rot. Bonds8

About 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (PubChem CID 63833356) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
PubChem CID63833356
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-8(2)16(5-3-9(17)18)10(19)15-4-6-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyMVVAONLCWCWBEB-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (CID 63833356) is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is MVVAONLCWCWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-8(2)16(5-3-9(17)18)10(19)15-4-6-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 63833356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).