2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid

C15H21NO4 — CID 19986319

IUPAC2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
SMILESCCOC(=O)C(CCNC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-20-15(19)13(12-7-5-4-6-8-12)9-10-16-11(2)14(17)18/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyYFQRHTGTZRGLLM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds8

About 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid

2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid (PubChem CID 19986319) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
PubChem CID19986319
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
SMILESCCOC(=O)C(CCNC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-20-15(19)13(12-7-5-4-6-8-12)9-10-16-11(2)14(17)18/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyYFQRHTGTZRGLLM-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 70555482
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 6-iodo-2-phenylheptanoate
CID 14968956
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
CID 22894970
2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
CID 70553911
(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 70551868

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid (CID 19986319) is 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid is CCOC(=O)C(CCNC(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid?
The InChIKey is YFQRHTGTZRGLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-20-15(19)13(12-7-5-4-6-8-12)9-10-16-11(2)14(17)18/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid?
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid is sourced from PubChem (CID 19986319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).