2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid

C19H29NO6S — CID 143152571

IUPAC2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(C(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-12(26-19(5,6)7)15(16(21)18(2,3)4)17(22)20-13-10-8-9-11-14(13)27(23,24)25/h8-12,15H,1-7H3,(H,20,22)(H,23,24,25)
InChIKeyJHPYBDVZWDECKK-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.31
Rot. Bonds6

About 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid

2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid (PubChem CID 143152571) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid
PubChem CID143152571
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(C(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-12(26-19(5,6)7)15(16(21)18(2,3)4)17(22)20-13-10-8-9-11-14(13)27(23,24)25/h8-12,15H,1-7H3,(H,20,22)(H,23,24,25)
InChIKeyJHPYBDVZWDECKK-UHFFFAOYSA-N
XLogP3.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 107903498
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CID 89185610
(2S)-2-amino-3-methyl-N-[2-(methylsulfamoyl)phenyl]butanamide
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2-amino-N-(2-methylsulfonylphenyl)propanamide
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CID 43127345
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665

Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid (CID 143152571) is 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid is CC(OC(C)(C)C)C(C(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid?
The InChIKey is JHPYBDVZWDECKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-12(26-19(5,6)7)15(16(21)18(2,3)4)17(22)20-13-10-8-9-11-14(13)27(23,24)25/h8-12,15H,1-7H3,(H,20,22)(H,23,24,25).
What are the key properties of 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid?
2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid has a molecular weight of 399.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 143152571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).