3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid

C13H26N2O4 — CID 82329266

IUPAC3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC)CCN(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-14(5-2)8-9-15(7-6-12(16)17)10-11(3)13(18)19/h11H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJITQSCGTILNWQB-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.83
Rot. Bonds11

About 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid

3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid (PubChem CID 82329266) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
PubChem CID82329266
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC)CCN(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-14(5-2)8-9-15(7-6-12(16)17)10-11(3)13(18)19/h11H,4-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJITQSCGTILNWQB-UHFFFAOYSA-N
XLogP0.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid
CID 55123155
3-[[3-(cyclopropylamino)-3-oxopropyl]-ethylamino]-2-methylpropanoic acid
CID 62852222
3-[2-carboxyethyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323339
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[2,2-dimethylpropyl(ethyl)amino]-2-methylpropanoic acid
CID 65061319
3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 82327027

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid (CID 82329266) is 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid is CCN(CC)CCN(CCC(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is JITQSCGTILNWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-14(5-2)8-9-15(7-6-12(16)17)10-11(3)13(18)19/h11H,4-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid?
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).