3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid

C11H22N2O4 — CID 82329659

IUPAC3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NCCCN(CCO)CC(C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-9(11(16)17)8-13(6-7-14)5-3-4-12-10(2)15/h9,14H,3-8H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyTVXFTJQPWIJTCZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.47
Rot. Bonds9

About 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid

3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid (PubChem CID 82329659) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
PubChem CID82329659
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NCCCN(CCO)CC(C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-9(11(16)17)8-13(6-7-14)5-3-4-12-10(2)15/h9,14H,3-8H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyTVXFTJQPWIJTCZ-UHFFFAOYSA-N
XLogP-0.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
CID 82328152
3-[2-acetamidoethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330169
N-[3-[bis(2-hydroxyethyl)amino]propyl]acetamide
CID 143571898
3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82327238
3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442
3-[bis(2-hydroxyethyl)amino]propylcarbamic acid
CID 19088424
3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82328543
acetic acid;1-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 170839006

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid (CID 82329659) is 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid is CC(=O)NCCCN(CCO)CC(C)C(=O)O.
What is the InChIKey of 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The InChIKey is TVXFTJQPWIJTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-9(11(16)17)8-13(6-7-14)5-3-4-12-10(2)15/h9,14H,3-8H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid?
3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).