3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid

C31H32N2O4S — CID 67765482

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cccc(S)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H32N2O4S/c34-29(35)17-18-32-30(36)25-11-9-21(10-12-25)19-28(31(37)33-26-7-4-8-27(38)20-26)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h4-5,7-16,20,28,38H,1-3,6,17-19H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyKOPXMFYNHYBWIY-UHFFFAOYSA-N
MW528.67 g/mol
LogP6.10
Rot. Bonds10

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid (PubChem CID 67765482) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
PubChem CID67765482
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cccc(S)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H32N2O4S/c34-29(35)17-18-32-30(36)25-11-9-21(10-12-25)19-28(31(37)33-26-7-4-8-27(38)20-26)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h4-5,7-16,20,28,38H,1-3,6,17-19H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyKOPXMFYNHYBWIY-UHFFFAOYSA-N
XLogP6.10
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742221
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742165
3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67488997
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742146
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742138
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742180
3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742073
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742130
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid (CID 67765482) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cccc(S)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid?
The InChIKey is KOPXMFYNHYBWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-29(35)17-18-32-30(36)25-11-9-21(10-12-25)19-28(31(37)33-26-7-4-8-27(38)20-26)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h4-5,7-16,20,28,38H,1-3,6,17-19H2,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid has a molecular weight of 528.67 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67765482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).