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

C9H19N3O3 — CID 62687929

IUPAC4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCN(CCN)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H19N3O3/c1-12(6-4-10)7-8(13)11-5-2-3-9(14)15/h2-7,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyBKFCVIWFKLBOPH-UHFFFAOYSA-N
MW217.27 g/mol
LogP-1.14
Rot. Bonds8

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

4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid (PubChem CID 62687929) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
PubChem CID62687929
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCN(CCN)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H19N3O3/c1-12(6-4-10)7-8(13)11-5-2-3-9(14)15/h2-7,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyBKFCVIWFKLBOPH-UHFFFAOYSA-N
XLogP-1.14
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.14
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-[methyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]butanoic acid
CID 55005840
4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
CID 106511665
4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
CID 43355054
4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid
CID 63265218
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid
CID 115640990
2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073
3-[2-aminoethyl(methyl)amino]-N-tridecylpropanamide
CID 58105615
2-[3-aminopropyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 81493917
4-[[2-[methyl(piperidin-4-ylmethyl)amino]acetyl]amino]butanoic acid
CID 79717421
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
5-(2-aminoethylamino)-5-oxopentanoic acid;hydrochloride
CID 172550170

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid (CID 62687929) is 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid is CN(CCN)CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid?
The InChIKey is BKFCVIWFKLBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-12(6-4-10)7-8(13)11-5-2-3-9(14)15/h2-7,10H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid?
4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid has a molecular weight of 217.27 g/mol, XLogP of -1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 62687929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).