3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid

C15H30N2O3 — CID 82323456

IUPAC3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CCCN(CC)CC)CC(C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-9-14(18)17(12-13(4)15(19)20)11-8-10-16(6-2)7-3/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyJIIZUHBOLHCRPW-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.07
Rot. Bonds11

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

3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid (PubChem CID 82323456) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
PubChem CID82323456
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CCCN(CC)CC)CC(C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-9-14(18)17(12-13(4)15(19)20)11-8-10-16(6-2)7-3/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyJIIZUHBOLHCRPW-UHFFFAOYSA-N
XLogP2.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butanoyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82323422
3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82323472
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
N-butyl-N-[5-(diethylamino)pentyl]butanamide
CID 89364821
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
3-[2-carboxyethyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323339
3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
CID 104648447

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid (CID 82323456) is 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid is CCCC(=O)N(CCCN(CC)CC)CC(C)C(=O)O.
What is the InChIKey of 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid?
The InChIKey is JIIZUHBOLHCRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-9-14(18)17(12-13(4)15(19)20)11-8-10-16(6-2)7-3/h13H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid?
3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).