4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid

C18H32F3NO3 — CID 138478625

IUPAC4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid
SMILESCCCCCCCC(CC(F)(F)F)C(=O)N(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C18H32F3NO3/c1-5-6-7-8-9-10-14(12-18(19,20)21)16(23)22(4)15(17(24)25)11-13(2)3/h13-15H,5-12H2,1-4H3,(H,24,25)
InChIKeyZVVLMELXTKMUEX-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.87
Rot. Bonds12

About 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid

4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid (PubChem CID 138478625) has the molecular formula C18H32F3NO3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid
PubChem CID138478625
Molecular FormulaC18H32F3NO3
Molecular Weight367.45 g/mol
Exact Mass367.23
IUPAC Name4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid
SMILESCCCCCCCC(CC(F)(F)F)C(=O)N(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C18H32F3NO3/c1-5-6-7-8-9-10-14(12-18(19,20)21)16(23)22(4)15(17(24)25)11-13(2)3/h13-15H,5-12H2,1-4H3,(H,24,25)
InChIKeyZVVLMELXTKMUEX-UHFFFAOYSA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
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 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid (CID 138478625) is 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid is CCCCCCCC(CC(F)(F)F)C(=O)N(C)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid?
The InChIKey is ZVVLMELXTKMUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3NO3/c1-5-6-7-8-9-10-14(12-18(19,20)21)16(23)22(4)15(17(24)25)11-13(2)3/h13-15H,5-12H2,1-4H3,(H,24,25).
What are the key properties of 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid?
4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[2-(2,2,2-trifluoroethyl)nonanoyl]amino]pentanoic acid is sourced from PubChem (CID 138478625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).