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

C22H41NO5 — CID 143714955

IUPAC4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C22H41NO5/c1-20(2,3)14-22(7,21(4,5)6)19(27)28-13-17(24)12-23-16-10-8-15(9-11-16)18(25)26/h15-17,23-24H,8-14H2,1-7H3,(H,25,26)
InChIKeyIYBKNKAMNIQDQC-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.61
Rot. Bonds8

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

4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 143714955) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID143714955
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C22H41NO5/c1-20(2,3)14-22(7,21(4,5)6)19(27)28-13-17(24)12-23-16-10-8-15(9-11-16)18(25)26/h15-17,23-24H,8-14H2,1-7H3,(H,25,26)
InChIKeyIYBKNKAMNIQDQC-UHFFFAOYSA-N
XLogP3.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 143714955) is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)CC(C)(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IYBKNKAMNIQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-20(2,3)14-22(7,21(4,5)6)19(27)28-13-17(24)12-23-16-10-8-15(9-11-16)18(25)26/h15-17,23-24H,8-14H2,1-7H3,(H,25,26).
What are the key properties of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 399.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143714955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).