4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid

C15H23N3O3 — CID 106511665

IUPAC4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
SMILESNCCN(CC(=O)NCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H23N3O3/c16-8-10-18(11-13-5-2-1-3-6-13)12-14(19)17-9-4-7-15(20)21/h1-3,5-6H,4,7-12,16H2,(H,17,19)(H,20,21)
InChIKeyWXRCUAORTGAUAR-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.43
Rot. Bonds10

About 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid

4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid (PubChem CID 106511665) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
PubChem CID106511665
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
SMILESNCCN(CC(=O)NCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H23N3O3/c16-8-10-18(11-13-5-2-1-3-6-13)12-14(19)17-9-4-7-15(20)21/h1-3,5-6H,4,7-12,16H2,(H,17,19)(H,20,21)
InChIKeyWXRCUAORTGAUAR-UHFFFAOYSA-N
XLogP0.43
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.43
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

4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
CID 62687929
2-amino-N-[3-(dibenzylamino)propyl]acetamide;dihydrochloride
CID 119897269
3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330019
2-[3-aminopropyl(benzyl)amino]-N-carbamoylacetamide
CID 107366810
2-[benzyl(ethyl)amino]-N-(3-methoxypropyl)acetamide
CID 78787360
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-[3-aminopropyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 81493917
methyl 3-[[2-[benzyl(ethyl)amino]acetyl]amino]propanoate
CID 78815356
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
N-(2-aminoethyl)-2-[ethyl(pyridin-4-ylmethyl)amino]acetamide
CID 54948657
N'-[2-[2-aminoethyl(benzyl)amino]ethyl]ethane-1,2-diamine
CID 101461919

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid (CID 106511665) is 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid is NCCN(CC(=O)NCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid?
The InChIKey is WXRCUAORTGAUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c16-8-10-18(11-13-5-2-1-3-6-13)12-14(19)17-9-4-7-15(20)21/h1-3,5-6H,4,7-12,16H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid?
4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 0.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 106511665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).