2-(3-aminopropylamino)-2-ethylbutanoic acid

C9H20N2O2 — CID 78987423

IUPAC2-(3-aminopropylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCCCN)C(=O)O
InChIInChI=1S/C9H20N2O2/c1-3-9(4-2,8(12)13)11-7-5-6-10/h11H,3-7,10H2,1-2H3,(H,12,13)
InChIKeyUJUSJGGYRGMBBD-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.57
Rot. Bonds7

About 2-(3-aminopropylamino)-2-ethylbutanoic acid

2-(3-aminopropylamino)-2-ethylbutanoic acid (PubChem CID 78987423) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3-aminopropylamino)-2-ethylbutanoic acid
PubChem CID78987423
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name2-(3-aminopropylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCCCN)C(=O)O
InChIInChI=1S/C9H20N2O2/c1-3-9(4-2,8(12)13)11-7-5-6-10/h11H,3-7,10H2,1-2H3,(H,12,13)
InChIKeyUJUSJGGYRGMBBD-UHFFFAOYSA-N
XLogP0.57
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2-ethyl-2-(4-methoxybutylamino)butanoic acid
CID 115595143
2-ethyl-2-(2-ethylsulfonylethylamino)butanoic acid
CID 79810255
2-(butylamino)-2-ethyl-4-oxopentanoic acid
CID 122603773
2-(2,2-dimethylpropylamino)-2-ethylbutanoic acid
CID 114987750
2-ethyl-4-methyl-2-(pentylamino)hexanoic acid
CID 114994123
2-ethyl-2-(2-propan-2-ylsulfonylethylamino)butanoic acid
CID 106727638
1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87130105
2-(cyanomethylamino)-2-ethylbutanoic acid
CID 79810338
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
2,3,3-triamino-2-(3-aminopropyl)pentanoic acid
CID 141238758
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(3-aminopropylamino)-2-ethylbutanoic acid (CID 78987423) is 2-(3-aminopropylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3-aminopropylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3-aminopropylamino)-2-ethylbutanoic acid is CCC(CC)(NCCCN)C(=O)O.
What is the InChIKey of 2-(3-aminopropylamino)-2-ethylbutanoic acid?
The InChIKey is UJUSJGGYRGMBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-3-9(4-2,8(12)13)11-7-5-6-10/h11H,3-7,10H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-aminopropylamino)-2-ethylbutanoic acid?
2-(3-aminopropylamino)-2-ethylbutanoic acid has a molecular weight of 188.27 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 78987423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).