3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate

C18H23F3NO6- — CID 10787487

IUPAC3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(C)c(C(C)(C)CC(=O)O)c1OC(=O)CCN.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H23NO4.C2HF3O2/c1-10-5-6-11(2)15(21-13(20)7-8-17)14(10)16(3,4)9-12(18)19;3-2(4,5)1(6)7/h5-6H,7-9,17H2,1-4H3,(H,18,19);(H,6,7)/p-1
InChIKeyFCHXDMDBQCHOOH-UHFFFAOYSA-M
MW406.38 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate

3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate (PubChem CID 10787487) has the molecular formula C18H23F3NO6- and a molecular weight of 406.38 g/mol. Its IUPAC name is 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate
PubChem CID10787487
Molecular FormulaC18H23F3NO6-
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(C)c(C(C)(C)CC(=O)O)c1OC(=O)CCN.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H23NO4.C2HF3O2/c1-10-5-6-11(2)15(21-13(20)7-8-17)14(10)16(3,4)9-12(18)19;3-2(4,5)1(6)7/h5-6H,7-9,17H2,1-4H3,(H,18,19);(H,6,7)/p-1
InChIKeyFCHXDMDBQCHOOH-UHFFFAOYSA-M
XLogP1.61
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate (CID 10787487) is 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate is Cc1ccc(C)c(C(C)(C)CC(=O)O)c1OC(=O)CCN.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate?
The InChIKey is FCHXDMDBQCHOOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23NO4.C2HF3O2/c1-10-5-6-11(2)15(21-13(20)7-8-17)14(10)16(3,4)9-12(18)19;3-2(4,5)1(6)7/h5-6H,7-9,17H2,1-4H3,(H,18,19);(H,6,7)/p-1.
What are the key properties of 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate?
3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate has a molecular weight of 406.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 10787487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).