2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid

C13H25NO4 — CID 23523240

IUPAC2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)NCC(C)O)C(=O)O
InChIInChI=1S/C13H25NO4/c1-6-13(5,11(17)18)8-12(3,4)10(16)14-7-9(2)15/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyXAWAHOCTALTUSA-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.40
Rot. Bonds7

About 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid

2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 23523240) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid
PubChem CID23523240
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)NCC(C)O)C(=O)O
InChIInChI=1S/C13H25NO4/c1-6-13(5,11(17)18)8-12(3,4)10(16)14-7-9(2)15/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyXAWAHOCTALTUSA-UHFFFAOYSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid (CID 23523240) is 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid is CCC(C)(CC(C)(C)C(=O)NCC(C)O)C(=O)O.
What is the InChIKey of 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is XAWAHOCTALTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-13(5,11(17)18)8-12(3,4)10(16)14-7-9(2)15/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18).
What are the key properties of 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid?
2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-hydroxypropylamino)-2,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 23523240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).