3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid

C18H16N2O3 — CID 155560110

IUPAC3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccccc2C#N)C(=O)O)cc1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)20-16(18(22)23)10-14-4-2-3-5-15(14)11-19/h2-9,16H,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyBCMBVBPUSLQQDY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.29
Rot. Bonds5

About 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid

3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid (PubChem CID 155560110) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
PubChem CID155560110
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccccc2C#N)C(=O)O)cc1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)20-16(18(22)23)10-14-4-2-3-5-15(14)11-19/h2-9,16H,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyBCMBVBPUSLQQDY-UHFFFAOYSA-N
XLogP2.29
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid (CID 155560110) is 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)NC(Cc2ccccc2C#N)C(=O)O)cc1.
What is the InChIKey of 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The InChIKey is BCMBVBPUSLQQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)20-16(18(22)23)10-14-4-2-3-5-15(14)11-19/h2-9,16H,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 155560110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).