3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid

C12H25N3O2 — CID 88654556

IUPAC3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(C)NCC(C)N
InChIInChI=1S/C12H25N3O2/c1-4-6-15(7-5-12(16)17)9-11(3)14-8-10(2)13/h4,10-11,14H,1,5-9,13H2,2-3H3,(H,16,17)
InChIKeyNFQSSDLFLVSHBI-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.27
Rot. Bonds10

About 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid

3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid (PubChem CID 88654556) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid
PubChem CID88654556
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(C)NCC(C)N
InChIInChI=1S/C12H25N3O2/c1-4-6-15(7-5-12(16)17)9-11(3)14-8-10(2)13/h4,10-11,14H,1,5-9,13H2,2-3H3,(H,16,17)
InChIKeyNFQSSDLFLVSHBI-UHFFFAOYSA-N
XLogP0.27
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid (CID 88654556) is 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(C)NCC(C)N.
What is the InChIKey of 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid?
The InChIKey is NFQSSDLFLVSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-4-6-15(7-5-12(16)17)9-11(3)14-8-10(2)13/h4,10-11,14H,1,5-9,13H2,2-3H3,(H,16,17).
What are the key properties of 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid?
3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopropylamino)propyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 88654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).