3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid

C22H33NO7S — CID 169092366

IUPAC3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid
SMILESCc1ccccc1C1(S(=O)(=O)O)CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33NO7S/c1-15-10-8-9-11-17(15)22(31(26,27)28)12-16(13-22)14-23(18(24)29-20(2,3)4)19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,26,27,28)
InChIKeyHBFFQMHPYAAGHB-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.66
Rot. Bonds4

About 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid

3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid (PubChem CID 169092366) has the molecular formula C22H33NO7S and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid
PubChem CID169092366
Molecular FormulaC22H33NO7S
Molecular Weight455.57 g/mol
Exact Mass455.20
IUPAC Name3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid
SMILESCc1ccccc1C1(S(=O)(=O)O)CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33NO7S/c1-15-10-8-9-11-17(15)22(31(26,27)28)12-16(13-22)14-23(18(24)29-20(2,3)4)19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,26,27,28)
InChIKeyHBFFQMHPYAAGHB-UHFFFAOYSA-N
XLogP4.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethoxycarbonyl-N-[(3-oxocyclopentyl)methyl]carbamate
CID 142858142
tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170777899
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176550492
tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176820104
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(4-methylphenyl)-N-(2-methylphenyl)sulfonylcarbamate
CID 11089738
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl N-methoxy-N-(2-methylphenyl)carbamate
CID 54101933
tert-butyl 7-(2-ethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958764
tert-butyl N-[2-(1-aminocyclopropyl)ethyl]-N-(2-methylphenyl)carbamate
CID 84814898

Frequently Asked Questions

What is the IUPAC name of 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid?
The IUPAC name of 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid (CID 169092366) is 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid.
What is the SMILES notation for 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid?
The canonical SMILES for 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid is Cc1ccccc1C1(S(=O)(=O)O)CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid?
The InChIKey is HBFFQMHPYAAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7S/c1-15-10-8-9-11-17(15)22(31(26,27)28)12-16(13-22)14-23(18(24)29-20(2,3)4)19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,26,27,28).
What are the key properties of 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid?
3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid has a molecular weight of 455.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid is sourced from PubChem (CID 169092366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).