3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid

C32H36N2O4S — CID 20742281

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCSc1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C32H36N2O4S/c1-39-28-9-5-8-27(21-28)34-32(38)29(25-16-14-24(15-17-25)23-6-3-2-4-7-23)20-22-10-12-26(13-11-22)31(37)33-19-18-30(35)36/h5,8-17,21,23,29H,2-4,6-7,18-20H2,1H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeySQLZDBWQTAZRRZ-UHFFFAOYSA-N
MW544.72 g/mol
LogP6.63
Rot. Bonds11

About 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742281) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742281
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCSc1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C32H36N2O4S/c1-39-28-9-5-8-27(21-28)34-32(38)29(25-16-14-24(15-17-25)23-6-3-2-4-7-23)20-22-10-12-26(13-11-22)31(37)33-19-18-30(35)36/h5,8-17,21,23,29H,2-4,6-7,18-20H2,1H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeySQLZDBWQTAZRRZ-UHFFFAOYSA-N
XLogP6.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742281) is 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid is CSc1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is SQLZDBWQTAZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-39-28-9-5-8-27(21-28)34-32(38)29(25-16-14-24(15-17-25)23-6-3-2-4-7-23)20-22-10-12-26(13-11-22)31(37)33-19-18-30(35)36/h5,8-17,21,23,29H,2-4,6-7,18-20H2,1H3,(H,33,37)(H,34,38)(H,35,36).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 544.72 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).