2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate

C12H23NO4 — CID 135136923

IUPAC2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
SMILESCC(COC(=O)CNC(=O)CO)CC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(5-12(2,3)4)8-17-11(16)6-13-10(15)7-14/h9,14H,5-8H2,1-4H3,(H,13,15)
InChIKeyANGZLPUXWBCTRU-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.71
Rot. Bonds6

About 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate

2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate (PubChem CID 135136923) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
PubChem CID135136923
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
SMILESCC(COC(=O)CNC(=O)CO)CC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(5-12(2,3)4)8-17-11(16)6-13-10(15)7-14/h9,14H,5-8H2,1-4H3,(H,13,15)
InChIKeyANGZLPUXWBCTRU-UHFFFAOYSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
CID 129308235
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
CID 101087301
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
CID 91693170
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate?
The IUPAC name of 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate (CID 135136923) is 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate.
What is the SMILES notation for 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate?
The canonical SMILES for 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate is CC(COC(=O)CNC(=O)CO)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate?
The InChIKey is ANGZLPUXWBCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(5-12(2,3)4)8-17-11(16)6-13-10(15)7-14/h9,14H,5-8H2,1-4H3,(H,13,15).
What are the key properties of 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate?
2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate has a molecular weight of 245.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate is sourced from PubChem (CID 135136923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).