3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid

C14H17NO5 — CID 82098886

IUPAC3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
SMILESCN(CC(=O)O)CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-15(9-13(18)19)8-11(7-12(16)17)14(20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMLIGLSJGOQXXAD-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.98
Rot. Bonds8

About 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid

3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid (PubChem CID 82098886) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
PubChem CID82098886
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
SMILESCN(CC(=O)O)CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-15(9-13(18)19)8-11(7-12(16)17)14(20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMLIGLSJGOQXXAD-UHFFFAOYSA-N
XLogP0.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098898
3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098830
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098895
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
3-[2-carboxyethyl(methyl)amino]-4-oxo-4-phenylbutanoic acid
CID 82322284
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
3-formyl-4-oxo-4-phenylbutanoic acid
CID 56607358
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
benzoic acid;2-(dimethylamino)acetic acid;zinc
CID 158543723

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid (CID 82098886) is 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid is CN(CC(=O)O)CC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
The InChIKey is MLIGLSJGOQXXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-15(9-13(18)19)8-11(7-12(16)17)14(20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid?
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 82098886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).