3-[2-carboxyethyl(dimethylamino)amino]propanoic acid

C8H16N2O4 — CID 4178172

IUPAC3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
SMILESCN(C)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C8H16N2O4/c1-9(2)10(5-3-7(11)12)6-4-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHFQBUIDRDLEHSQ-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.29
Rot. Bonds7

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

3-[2-carboxyethyl(dimethylamino)amino]propanoic acid (PubChem CID 4178172) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
PubChem CID4178172
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
SMILESCN(C)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C8H16N2O4/c1-9(2)10(5-3-7(11)12)6-4-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHFQBUIDRDLEHSQ-UHFFFAOYSA-N
XLogP-0.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[methoxy(methyl)amino]propanoic acid
CID 55208063
3-[methyl-(methylideneamino)amino]propanoic acid
CID 144525641
ethane;3-[2-[ethyl(methyl)amino]ethyl-methylamino]propanoic acid
CID 143432854
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262
4-[methyl(methylamino)amino]butanoic acid
CID 143573118
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid (CID 4178172) is 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid is CN(C)N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid?
The InChIKey is HFQBUIDRDLEHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-9(2)10(5-3-7(11)12)6-4-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid?
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(dimethylamino)amino]propanoic acid is sourced from PubChem (CID 4178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).