3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid

C13H17NO3 — CID 55049684

IUPAC3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCCc1ccc(C(C)NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)9(2)14-12(15)8-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySBVBEEWZEZMCDS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds5

About 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid

3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 55049684) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID55049684
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCCc1ccc(C(C)NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)9(2)14-12(15)8-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySBVBEEWZEZMCDS-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-3-oxobutanamide
CID 54896208
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113
N-[1-(4-ethylphenyl)ethyl]-3,3-diphenylpropanamide
CID 17326867
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
N-[1-(4-ethylphenyl)ethyl]-2-phenoxyacetamide
CID 17326821
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8636133
N-[1-(4-ethylphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 127122521

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid (CID 55049684) is 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid is CCc1ccc(C(C)NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is SBVBEEWZEZMCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)9(2)14-12(15)8-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid?
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 55049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).