3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid

C13H26N2O3 — CID 82323396

IUPAC3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)CCN(CC)CC
InChIInChI=1S/C13H26N2O3/c1-4-7-12(16)15(9-8-13(17)18)11-10-14(5-2)6-3/h4-11H2,1-3H3,(H,17,18)
InChIKeyNIYXSRVWVUEWFP-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.43
Rot. Bonds10

About 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid

3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid (PubChem CID 82323396) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid
PubChem CID82323396
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)CCN(CC)CC
InChIInChI=1S/C13H26N2O3/c1-4-7-12(16)15(9-8-13(17)18)11-10-14(5-2)6-3/h4-11H2,1-3H3,(H,17,18)
InChIKeyNIYXSRVWVUEWFP-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(diethylamino)butyl-pentanoylamino]propanoic acid
CID 82323531
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
CID 19347829
N-butyl-N-[5-(diethylamino)pentyl]butanamide
CID 89364821
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
N,N-bis(2-hydroxyethyl)butanamide
CID 14455174
2-[butanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802903
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82323456
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid (CID 82323396) is 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid is CCCC(=O)N(CCC(=O)O)CCN(CC)CC.
What is the InChIKey of 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid?
The InChIKey is NIYXSRVWVUEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-7-12(16)15(9-8-13(17)18)11-10-14(5-2)6-3/h4-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid?
3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 82323396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).