3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid

C12H15NO4 — CID 134645166

IUPAC3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1N
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)9-5-3-8(7-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6,13H2,1H3,(H,14,15)
InChIKeyRLWIIUFPAWKAKJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.46
Rot. Bonds5

About 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid

3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid (PubChem CID 134645166) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
PubChem CID134645166
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1N
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)9-5-3-8(7-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6,13H2,1H3,(H,14,15)
InChIKeyRLWIIUFPAWKAKJ-UHFFFAOYSA-N
XLogP1.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
CID 146217527
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
ethyl 4-acetamido-2-aminobenzoate
CID 19006952
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981
ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid (CID 134645166) is 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid is CCOC(=O)c1ccc(CCC(=O)O)cc1N.
What is the InChIKey of 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid?
The InChIKey is RLWIIUFPAWKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-12(16)9-5-3-8(7-10(9)13)4-6-11(14)15/h3,5,7H,2,4,6,13H2,1H3,(H,14,15).
What are the key properties of 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid?
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 134645166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).