3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C32H32N2O5S — CID 69428332

IUPAC3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1
InChIInChI=1S/C32H32N2O5S/c1-2-39-29-16-8-3-10-23(29)17-19-34(20-18-30(35)36)32(38)28-15-7-5-13-26(28)25-12-4-6-14-27(25)31(37)33-22-24-11-9-21-40-24/h3-16,21H,2,17-20,22H2,1H3,(H,33,37)(H,35,36)
InChIKeyWNUNEIPMYQDLJL-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.90
Rot. Bonds13

About 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428332) has the molecular formula C32H32N2O5S and a molecular weight of 556.68 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69428332
Molecular FormulaC32H32N2O5S
Molecular Weight556.68 g/mol
Exact Mass556.20
IUPAC Name3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1
InChIInChI=1S/C32H32N2O5S/c1-2-39-29-16-8-3-10-23(29)17-19-34(20-18-30(35)36)32(38)28-15-7-5-13-26(28)25-12-4-6-14-27(25)31(37)33-22-24-11-9-21-40-24/h3-16,21H,2,17-20,22H2,1H3,(H,33,37)(H,35,36)
InChIKeyWNUNEIPMYQDLJL-UHFFFAOYSA-N
XLogP5.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431187
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427761
3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69430957
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428331
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430191
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69432834
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427660
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
CID 69427732
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid
CID 69430044

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69428332) is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1.
What is the InChIKey of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is WNUNEIPMYQDLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5S/c1-2-39-29-16-8-3-10-23(29)17-19-34(20-18-30(35)36)32(38)28-15-7-5-13-26(28)25-12-4-6-14-27(25)31(37)33-22-24-11-9-21-40-24/h3-16,21H,2,17-20,22H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 556.68 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).