2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid

C13H18N2O3 — CID 105345669

IUPAC2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18)11-5-3-10(4-6-11)7-15(2)8-12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZVIPJIAJBNMOFR-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.79
Rot. Bonds6

About 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid

2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid (PubChem CID 105345669) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
PubChem CID105345669
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18)11-5-3-10(4-6-11)7-15(2)8-12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZVIPJIAJBNMOFR-UHFFFAOYSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115259965
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2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
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2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[4-(1-carboxyethyl)phenyl]propanoic acid
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(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
CID 105346036
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
CID 105345931
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
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2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
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CID 175760114
CID 175760114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid (CID 105345669) is 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN(C)CC(N)=O)cc1.
What is the InChIKey of 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid?
The InChIKey is ZVIPJIAJBNMOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(13(17)18)11-5-3-10(4-6-11)7-15(2)8-12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).