3-[2-carboxyethyl(methyl)amino]propanoic acid;methane

C8H17NO4 — CID 90204033

IUPAC3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
SMILESC.CN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C7H13NO4.CH4/c1-8(4-2-6(9)10)5-3-7(11)12;/h2-5H2,1H3,(H,9,10)(H,11,12);1H4
InChIKeyRFGNPUKUQKAZPI-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.50
Rot. Bonds6

About 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane

3-[2-carboxyethyl(methyl)amino]propanoic acid;methane (PubChem CID 90204033) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane.

Molecular Properties

Compound Name3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
PubChem CID90204033
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
SMILESC.CN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C7H13NO4.CH4/c1-8(4-2-6(9)10)5-3-7(11)12;/h2-5H2,1H3,(H,9,10)(H,11,12);1H4
InChIKeyRFGNPUKUQKAZPI-UHFFFAOYSA-N
XLogP0.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
ethane;3-[2-[ethyl(methyl)amino]ethyl-methylamino]propanoic acid
CID 143432854
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
CID 4178172
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
CID 155195867
CID 155195867
3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane?
The IUPAC name of 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane (CID 90204033) is 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane.
What is the SMILES notation for 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane?
The canonical SMILES for 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane is C.CN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane?
The InChIKey is RFGNPUKUQKAZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.CH4/c1-8(4-2-6(9)10)5-3-7(11)12;/h2-5H2,1H3,(H,9,10)(H,11,12);1H4.
What are the key properties of 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane?
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane has a molecular weight of 191.23 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(methyl)amino]propanoic acid;methane is sourced from PubChem (CID 90204033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).