4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C22H43NO4 — CID 129046067

IUPAC4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(COCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C22H43NO4/c1-20(2,3)14-22(7,21(4,5)6)15-27-13-18(24)12-23-17-10-8-16(9-11-17)19(25)26/h16-18,23-24H,8-15H2,1-7H3,(H,25,26)
InChIKeyFCFJLBZJMSBKCL-UHFFFAOYSA-N
MW385.59 g/mol
LogP4.09
Rot. Bonds9

About 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 129046067) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID129046067
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(COCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C22H43NO4/c1-20(2,3)14-22(7,21(4,5)6)15-27-13-18(24)12-23-17-10-8-16(9-11-17)19(25)26/h16-18,23-24H,8-15H2,1-7H3,(H,25,26)
InChIKeyFCFJLBZJMSBKCL-UHFFFAOYSA-N
XLogP4.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 129046067) is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)CC(C)(COCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FCFJLBZJMSBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-20(2,3)14-22(7,21(4,5)6)15-27-13-18(24)12-23-17-10-8-16(9-11-17)19(25)26/h16-18,23-24H,8-15H2,1-7H3,(H,25,26).
What are the key properties of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 385.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentoxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129046067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).