2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid

C27H37NO4 — CID 22341475

IUPAC2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCC(C)C(=O)NCc1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1
InChIInChI=1S/C27H37NO4/c1-4-6-7-8-10-20(3)26(29)28-19-22-11-9-12-24(17-22)23-15-13-21(14-16-23)18-25(27(30)31)32-5-2/h9,11-17,20,25H,4-8,10,18-19H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyKDQHVZLYJVPKGO-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.61
Rot. Bonds14

About 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid

2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid (PubChem CID 22341475) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
PubChem CID22341475
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCC(C)C(=O)NCc1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1
InChIInChI=1S/C27H37NO4/c1-4-6-7-8-10-20(3)26(29)28-19-22-11-9-12-24(17-22)23-15-13-21(14-16-23)18-25(27(30)31)32-5-2/h9,11-17,20,25H,4-8,10,18-19H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyKDQHVZLYJVPKGO-UHFFFAOYSA-N
XLogP5.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]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

2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
CID 86588727
N-[(3-methoxyphenyl)methyl]-2-methylhexanamide
CID 163830422
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-methyl-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]pentanamide
CID 23876903
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid (CID 22341475) is 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid is CCCCCCC(C)C(=O)NCc1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1.
What is the InChIKey of 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid?
The InChIKey is KDQHVZLYJVPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-4-6-7-8-10-20(3)26(29)28-19-22-11-9-12-24(17-22)23-15-13-21(14-16-23)18-25(27(30)31)32-5-2/h9,11-17,20,25H,4-8,10,18-19H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid has a molecular weight of 439.60 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 22341475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).