3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid

C24H27ClN2O4 — CID 91074681

IUPAC3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(C(=O)Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H27ClN2O4/c25-23(30)22(18-8-6-17(7-9-18)16-4-2-1-3-5-16)27-20-12-10-19(11-13-20)24(31)26-15-14-21(28)29/h6-13,16,22,27H,1-5,14-15H2,(H,26,31)(H,28,29)
InChIKeyWKIZATLZVRTTRX-UHFFFAOYSA-N
MW442.94 g/mol
LogP4.86
Rot. Bonds9

About 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 91074681) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
PubChem CID91074681
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(C(=O)Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H27ClN2O4/c25-23(30)22(18-8-6-17(7-9-18)16-4-2-1-3-5-16)27-20-12-10-19(11-13-20)24(31)26-15-14-21(28)29/h6-13,16,22,27H,1-5,14-15H2,(H,26,31)(H,28,29)
InChIKeyWKIZATLZVRTTRX-UHFFFAOYSA-N
XLogP4.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872547
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
CID 87416951
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636975
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid (CID 91074681) is 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(C(=O)Cl)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is WKIZATLZVRTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c25-23(30)22(18-8-6-17(7-9-18)16-4-2-1-3-5-16)27-20-12-10-19(11-13-20)24(31)26-15-14-21(28)29/h6-13,16,22,27H,1-5,14-15H2,(H,26,31)(H,28,29).
What are the key properties of 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 442.94 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 91074681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).