2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid

C10H17F3N2O3 — CID 104686655

IUPAC2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-7(8(16)17)3-2-5-14-9(18)15-6-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKWNDGTMXHMFVJB-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.74
Rot. Bonds7

About 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid

2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid (PubChem CID 104686655) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
PubChem CID104686655
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-7(8(16)17)3-2-5-14-9(18)15-6-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKWNDGTMXHMFVJB-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.74
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 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid (CID 104686655) is 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The InChIKey is KWNDGTMXHMFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-7(8(16)17)3-2-5-14-9(18)15-6-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).