3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid

C12H25N3O4 — CID 19100518

IUPAC3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid
SMILESCC(N)CN(CCC(=O)O)C(C)CNCCC(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(13)8-15(6-4-12(18)19)10(2)7-14-5-3-11(16)17/h9-10,14H,3-8,13H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBGXKZNCZIVTJQK-UHFFFAOYSA-N
MW275.35 g/mol
LogP-0.44
Rot. Bonds11

About 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid

3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid (PubChem CID 19100518) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid
PubChem CID19100518
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid
SMILESCC(N)CN(CCC(=O)O)C(C)CNCCC(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(13)8-15(6-4-12(18)19)10(2)7-14-5-3-11(16)17/h9-10,14H,3-8,13H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBGXKZNCZIVTJQK-UHFFFAOYSA-N
XLogP-0.44
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid?
The IUPAC name of 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid (CID 19100518) is 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid is CC(N)CN(CCC(=O)O)C(C)CNCCC(=O)O.
What is the InChIKey of 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid?
The InChIKey is BGXKZNCZIVTJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-9(13)8-15(6-4-12(18)19)10(2)7-14-5-3-11(16)17/h9-10,14H,3-8,13H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid?
3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of -0.44, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid is sourced from PubChem (CID 19100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).