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

C20H22N2O6 — CID 119232306

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2ccc([N+](=O)[O-])cc2C)C(=O)O)cc1
InChIInChI=1S/C20H22N2O6/c1-3-28-17-7-4-14(5-8-17)11-15(20(24)25)12-21-19(23)18-9-6-16(22(26)27)10-13(18)2/h4-10,15H,3,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyGUAGTOJDGWVPGX-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.98
Rot. Bonds9

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

2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid (PubChem CID 119232306) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
PubChem CID119232306
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2ccc([N+](=O)[O-])cc2C)C(=O)O)cc1
InChIInChI=1S/C20H22N2O6/c1-3-28-17-7-4-14(5-8-17)11-15(20(24)25)12-21-19(23)18-9-6-16(22(26)27)10-13(18)2/h4-10,15H,3,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyGUAGTOJDGWVPGX-UHFFFAOYSA-N
XLogP2.98
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232308

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid (CID 119232306) is 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2ccc([N+](=O)[O-])cc2C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is GUAGTOJDGWVPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-28-17-7-4-14(5-8-17)11-15(20(24)25)12-21-19(23)18-9-6-16(22(26)27)10-13(18)2/h4-10,15H,3,11-12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 386.40 g/mol, XLogP of 2.98, 9 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-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 119232306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).