3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid

C16H21NO5 — CID 95533641

IUPAC3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCCOC(=O)c1ccc(N(CCC(=O)O)C(=O)C(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-4-22-16(21)12-5-7-13(8-6-12)17(10-9-14(18)19)15(20)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyJZTRVGKCCQMLHJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.33
Rot. Bonds7

About 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid

3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid (PubChem CID 95533641) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
PubChem CID95533641
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCCOC(=O)c1ccc(N(CCC(=O)O)C(=O)C(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-4-22-16(21)12-5-7-13(8-6-12)17(10-9-14(18)19)15(20)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyJZTRVGKCCQMLHJ-UHFFFAOYSA-N
XLogP2.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]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

ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764889
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
N-(2-aminoethyl)-N-(4-ethylphenyl)-2-methylpropanamide
CID 28770054
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-(diethoxyamino)benzoate
CID 22239273
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The IUPAC name of 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid (CID 95533641) is 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid is CCOC(=O)c1ccc(N(CCC(=O)O)C(=O)C(C)C)cc1.
What is the InChIKey of 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The InChIKey is JZTRVGKCCQMLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-22-16(21)12-5-7-13(8-6-12)17(10-9-14(18)19)15(20)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid?
3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid is sourced from PubChem (CID 95533641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).