2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid

C20H24N2O3S2 — CID 88846094

IUPAC2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SSC(C)(C)C(=O)N(Nc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H24N2O3S2/c1-19(2,26-27-20(3,4)18(24)25)17(23)22(16-13-9-6-10-14-16)21-15-11-7-5-8-12-15/h5-14,21H,1-4H3,(H,24,25)
InChIKeyOGKFZSPZGPIFGB-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.07
Rot. Bonds8

About 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid

2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid (PubChem CID 88846094) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid
PubChem CID88846094
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SSC(C)(C)C(=O)N(Nc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H24N2O3S2/c1-19(2,26-27-20(3,4)18(24)25)17(23)22(16-13-9-6-10-14-16)21-15-11-7-5-8-12-15/h5-14,21H,1-4H3,(H,24,25)
InChIKeyOGKFZSPZGPIFGB-UHFFFAOYSA-N
XLogP5.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid (CID 88846094) is 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid is CC(C)(SSC(C)(C)C(=O)N(Nc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid?
The InChIKey is OGKFZSPZGPIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-19(2,26-27-20(3,4)18(24)25)17(23)22(16-13-9-6-10-14-16)21-15-11-7-5-8-12-15/h5-14,21H,1-4H3,(H,24,25).
What are the key properties of 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid?
2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid has a molecular weight of 404.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 88846094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).