2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid

C21H26N2O5 — CID 120524925

IUPAC2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2noc3c2CCCCC3)C(=O)O)cc1
InChIInChI=1S/C21H26N2O5/c1-2-27-16-10-8-14(9-11-16)12-15(21(25)26)13-22-20(24)19-17-6-4-3-5-7-18(17)28-23-19/h8-11,15H,2-7,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyULXWUARMHNBPSY-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.02
Rot. Bonds8

About 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid (PubChem CID 120524925) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
PubChem CID120524925
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2noc3c2CCCCC3)C(=O)O)cc1
InChIInChI=1S/C21H26N2O5/c1-2-27-16-10-8-14(9-11-16)12-15(21(25)26)13-22-20(24)19-17-6-4-3-5-7-18(17)28-23-19/h8-11,15H,2-7,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyULXWUARMHNBPSY-UHFFFAOYSA-N
XLogP3.02
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)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-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
CID 119245485
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040
2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120533488
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid (CID 120524925) is 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid is CCOc1ccc(CC(CNC(=O)c2noc3c2CCCCC3)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
The InChIKey is ULXWUARMHNBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-2-27-16-10-8-14(9-11-16)12-15(21(25)26)13-22-20(24)19-17-6-4-3-5-7-18(17)28-23-19/h8-11,15H,2-7,12-13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid has a molecular weight of 386.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 120524925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).