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

C12H24N2O3 — CID 82328152

IUPAC3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
SMILESCCCN(CCCNC(C)=O)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-7-14(9-10(2)12(16)17)8-5-6-13-11(3)15/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVUEPEMMSXSQHNW-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.95
Rot. Bonds9

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

3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid (PubChem CID 82328152) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
PubChem CID82328152
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
SMILESCCCN(CCCNC(C)=O)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-7-14(9-10(2)12(16)17)8-5-6-13-11(3)15/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVUEPEMMSXSQHNW-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.95
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-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329659
3-[2-acetamidoethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330169
3-[3-acetamidopropyl(propyl)amino]propanoic acid
CID 82328102
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82327238
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
N-[3-[bis(2-hydroxyethyl)amino]propyl]acetamide
CID 143571898
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[[2-(dipropylamino)-2-oxoethyl]-propylamino]-2-methylpropanoic acid
CID 82327114
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid (CID 82328152) is 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid is CCCN(CCCNC(C)=O)CC(C)C(=O)O.
What is the InChIKey of 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid?
The InChIKey is VUEPEMMSXSQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-7-14(9-10(2)12(16)17)8-5-6-13-11(3)15/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid?
3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).