3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride

C6H14ClNO4 — CID 175013118

IUPAC3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(O)O.Cl
InChIInChI=1S/C6H13NO4.ClH/c1-7(4-6(10)11)3-2-5(8)9;/h6,10-11H,2-4H2,1H3,(H,8,9);1H
InChIKeyZXQKOJUIZWHYKC-UHFFFAOYSA-N
MW199.63 g/mol
LogP-0.87
Rot. Bonds5

About 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride

3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride (PubChem CID 175013118) has the molecular formula C6H14ClNO4 and a molecular weight of 199.63 g/mol. Its IUPAC name is 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
PubChem CID175013118
Molecular FormulaC6H14ClNO4
Molecular Weight199.63 g/mol
Exact Mass199.06
IUPAC Name3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(O)O.Cl
InChIInChI=1S/C6H13NO4.ClH/c1-7(4-6(10)11)3-2-5(8)9;/h6,10-11H,2-4H2,1H3,(H,8,9);1H
InChIKeyZXQKOJUIZWHYKC-UHFFFAOYSA-N
XLogP-0.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.63
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911794
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
CID 88635021
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
3-[2-hydroxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328936
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
3-[[2-(furan-2-yl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216587

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride (CID 175013118) is 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(O)O.Cl.
What is the InChIKey of 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride?
The InChIKey is ZXQKOJUIZWHYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4.ClH/c1-7(4-6(10)11)3-2-5(8)9;/h6,10-11H,2-4H2,1H3,(H,8,9);1H.
What are the key properties of 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride?
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride has a molecular weight of 199.63 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 175013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).