2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C34H36N2O5S — CID 139427313

IUPAC2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc([C@@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N2O5S/c1-34(2,3)29-19-17-26(18-20-29)25-13-15-27(16-14-25)31(33(38)36-30-7-5-4-6-8-30)23-24-9-11-28(12-10-24)32(37)35-21-22-42(39,40)41/h4-20,31H,21-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40,41)/t31-/m1/s1
InChIKeyWOBDLKRYMQZUDO-WJOKGBTCSA-N
MW584.74 g/mol
LogP6.23
Rot. Bonds10

About 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 139427313) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID139427313
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC Name2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc([C@@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N2O5S/c1-34(2,3)29-19-17-26(18-20-29)25-13-15-27(16-14-25)31(33(38)36-30-7-5-4-6-8-30)23-24-9-11-28(12-10-24)32(37)35-21-22-42(39,40)41/h4-20,31H,21-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40,41)/t31-/m1/s1
InChIKeyWOBDLKRYMQZUDO-WJOKGBTCSA-N
XLogP6.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866804
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
2-[[4-[2-(4-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 88866820
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867300
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446
2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867364
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 139427313) is 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(-c2ccc([C@@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is WOBDLKRYMQZUDO-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-34(2,3)29-19-17-26(18-20-29)25-13-15-27(16-14-25)31(33(38)36-30-7-5-4-6-8-30)23-24-9-11-28(12-10-24)32(37)35-21-22-42(39,40)41/h4-20,31H,21-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40,41)/t31-/m1/s1.
What are the key properties of 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 584.74 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 139427313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).