3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid

C13H17NO4 — CID 84747535

IUPAC3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
SMILESCCc1ccc(C(NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-9-3-5-10(6-4-9)12(13(17)18)14-8-7-11(15)16/h3-6,12,14H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyAFEKWQMNGACZRY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.44
Rot. Bonds7

About 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid

3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid (PubChem CID 84747535) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
PubChem CID84747535
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
SMILESCCc1ccc(C(NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-9-3-5-10(6-4-9)12(13(17)18)14-8-7-11(15)16/h3-6,12,14H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyAFEKWQMNGACZRY-UHFFFAOYSA-N
XLogP1.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
2-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]acetic acid
CID 84747391
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
methyl 2-(4-ethylphenyl)-2-(propylamino)acetate
CID 60795755
2-(4-ethylphenyl)-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 84747421
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
2-(4-ethylphenyl)-2-(3-fluoro-5-methylanilino)acetic acid
CID 79044647
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
CID 84746174
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid (CID 84747535) is 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid is CCc1ccc(C(NCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid?
The InChIKey is AFEKWQMNGACZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-9-3-5-10(6-4-9)12(13(17)18)14-8-7-11(15)16/h3-6,12,14H,2,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid?
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 84747535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).