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

C17H23NO4 — CID 119232269

IUPAC2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CCC2)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-22-15-8-6-12(7-9-15)10-14(17(20)21)11-18-16(19)13-4-3-5-13/h6-9,13-14H,2-5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyIMIMRMAPABTHPW-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.24
Rot. Bonds8

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

2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 119232269) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID119232269
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)C2CCC2)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-22-15-8-6-12(7-9-15)10-14(17(20)21)11-18-16(19)13-4-3-5-13/h6-9,13-14H,2-5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyIMIMRMAPABTHPW-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 124684368
2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524935
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
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-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
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-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 119232269) is 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)C2CCC2)C(=O)O)cc1.
What is the InChIKey of 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is IMIMRMAPABTHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-22-15-8-6-12(7-9-15)10-14(17(20)21)11-18-16(19)13-4-3-5-13/h6-9,13-14H,2-5,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 119232269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).