4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid

C15H31N3O3 — CID 58587430

IUPAC4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid
SMILESCC(=O)NCCCN(C)CCCCN(C)CCCC(=O)O
InChIInChI=1S/C15H31N3O3/c1-14(19)16-9-7-13-18(3)11-5-4-10-17(2)12-6-8-15(20)21/h4-13H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKTRGTIKAKZDZNB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.02
Rot. Bonds13

About 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid

4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid (PubChem CID 58587430) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid
PubChem CID58587430
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid
SMILESCC(=O)NCCCN(C)CCCCN(C)CCCC(=O)O
InChIInChI=1S/C15H31N3O3/c1-14(19)16-9-7-13-18(3)11-5-4-10-17(2)12-6-8-15(20)21/h4-13H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKTRGTIKAKZDZNB-UHFFFAOYSA-N
XLogP1.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Acetamidobutyric acid
CID 18189
Pivagabine
CID 68888
N(4)-acetyl-L-2,4-diaminobutyric acid
CID 441021
4,4'-(Ethylenediimino)bis(4-oxobutyric) acid
CID 90288
3-(propylcarbamoyl)propanoic Acid
CID 4034758
Isoputreanine
CID 171763
N1-succinylspermidine
CID 85652585
Butanoic acid, 4-(acetylamino)-2-amino-
CID 902
Butanoic acid, 4-(butylamino)-4-oxo-
CID 244664
N-(5-Amino-pentyl)-succinamic acid
CID 12235402
N1-acetyl,N8-succinylspermidine
CID 168475454
N1-succinyl,N8-acetylspermidine
CID 168475455

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid?
The IUPAC name of 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid (CID 58587430) is 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid?
The canonical SMILES for 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid is CC(=O)NCCCN(C)CCCCN(C)CCCC(=O)O.
What is the InChIKey of 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid?
The InChIKey is KTRGTIKAKZDZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-14(19)16-9-7-13-18(3)11-5-4-10-17(2)12-6-8-15(20)21/h4-13H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid?
4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid has a molecular weight of 301.43 g/mol, XLogP of 1.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid is sourced from PubChem (CID 58587430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).