3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid

C11H19F3N2O3 — CID 79801069

IUPAC3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid
SMILESCC(C)CCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-7(2)5-4-6-15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyDMKHSMHAULCMIR-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid (PubChem CID 79801069) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid
PubChem CID79801069
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid
SMILESCC(C)CCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-7(2)5-4-6-15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyDMKHSMHAULCMIR-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid (CID 79801069) is 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid is CC(C)CCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid?
The InChIKey is DMKHSMHAULCMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-7(2)5-4-6-15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).