3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid

C11H19F3N2O4 — CID 61490918

IUPAC3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-7(2)8(9(17)18)16-10(19)15-4-3-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPBZHZWVLDZJAAM-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.36
Rot. Bonds8

About 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid

3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid (PubChem CID 61490918) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
PubChem CID61490918
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-7(2)8(9(17)18)16-10(19)15-4-3-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPBZHZWVLDZJAAM-UHFFFAOYSA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
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-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid (CID 61490918) is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid is CC(C)C(NC(=O)NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid?
The InChIKey is PBZHZWVLDZJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-7(2)8(9(17)18)16-10(19)15-4-3-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid?
3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61490918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).