3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid

C20H23NO7S — CID 90194466

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)N(c1cc(OCc2ccccc2)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C20H23NO7S/c1-20(2,3)28-19(24)21(29(4,25)26)16-10-15(18(22)23)11-17(12-16)27-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyQKNREHQUHWKECX-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.66
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid (PubChem CID 90194466) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
PubChem CID90194466
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)N(c1cc(OCc2ccccc2)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C20H23NO7S/c1-20(2,3)28-19(24)21(29(4,25)26)16-10-15(18(22)23)11-17(12-16)27-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyQKNREHQUHWKECX-UHFFFAOYSA-N
XLogP3.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
CID 11465077
tert-butyl N-(benzenesulfonyl)-N-(5-hydroxy-2-phenylmethoxyphenyl)carbamate
CID 54131327
tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
CID 176508288
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 58880278
4-phenylmethoxybenzoic acid
CID 68896574
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 86720437
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid (CID 90194466) is 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid is CC(C)(C)OC(=O)N(c1cc(OCc2ccccc2)cc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid?
The InChIKey is QKNREHQUHWKECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-20(2,3)28-19(24)21(29(4,25)26)16-10-15(18(22)23)11-17(12-16)27-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid has a molecular weight of 421.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 90194466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).