2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid

C13H27NO3 — CID 106454728

IUPAC2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid
SMILESCC(C)COCCNC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-10(2)9-17-8-7-14-13(5,6)12(3,4)11(15)16/h10,14H,7-9H2,1-6H3,(H,15,16)
InChIKeyGPTCWJXQBAWYOG-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.14
Rot. Bonds8

About 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid

2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid (PubChem CID 106454728) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid
PubChem CID106454728
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid
SMILESCC(C)COCCNC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-10(2)9-17-8-7-14-13(5,6)12(3,4)11(15)16/h10,14H,7-9H2,1-6H3,(H,15,16)
InChIKeyGPTCWJXQBAWYOG-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2,2,3-trimethylbutanoic acid
CID 104564893
2-methyl-2-[2-(2-methylpropoxy)ethylamino]propane-1,3-diol
CID 106452373
2,2,3-trimethyl-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoic acid
CID 65265112
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551
3-(1-methoxypropan-2-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266413
2-(2-ethoxyethylamino)-2,4-dimethylpentanoic acid
CID 114989242
2-ethyl-2-methyl-4-(2-methylpropoxy)butanoic acid
CID 106454883
2-[2-(2-methoxyethoxy)ethylamino]-2,4-dimethylpentanoic acid
CID 114999552
(2S)-2-(2-ethoxyethylamino)-2,4-dimethylpentanamide
CID 95636090
2-[2-(2-hydroxyethoxy)ethylamino]-2,4-dimethylpentanoic acid
CID 115000691
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
2-amino-2-methyl-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448821

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid (CID 106454728) is 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid is CC(C)COCCNC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid?
The InChIKey is GPTCWJXQBAWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)9-17-8-7-14-13(5,6)12(3,4)11(15)16/h10,14H,7-9H2,1-6H3,(H,15,16).
What are the key properties of 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid?
2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[2-(2-methylpropoxy)ethylamino]butanoic acid is sourced from PubChem (CID 106454728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).