2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid

C17H25NO4 — CID 119231907

IUPAC2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C(C)CC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-12(3)16(19)18-11-14(17(20)21)10-13-6-8-15(9-7-13)22-5-2/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBMRNXFXRAJBMBB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.49
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid (PubChem CID 119231907) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
PubChem CID119231907
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C(C)CC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-12(3)16(19)18-11-14(17(20)21)10-13-6-8-15(9-7-13)22-5-2/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBMRNXFXRAJBMBB-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)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-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524919
(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 124684368
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid (CID 119231907) is 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid is CCOc1ccc(CC(CNC(=O)C(C)CC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid?
The InChIKey is BMRNXFXRAJBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-12(3)16(19)18-11-14(17(20)21)10-13-6-8-15(9-7-13)22-5-2/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid is sourced from PubChem (CID 119231907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).