(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid

C11H18F3NO4 — CID 61137905

IUPAC(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-7(2)5-8(10(17)18)15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyJOFJEWGVSPNMHA-QMMMGPOBSA-N
MW285.26 g/mol
LogP1.57
Rot. Bonds8

About (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid

(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid (PubChem CID 61137905) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
PubChem CID61137905
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-7(2)5-8(10(17)18)15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyJOFJEWGVSPNMHA-QMMMGPOBSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.57
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 (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid (CID 61137905) is (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The InChIKey is JOFJEWGVSPNMHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-7(2)5-8(10(17)18)15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 61137905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).