2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C20H24N2O6S — CID 22456298

IUPAC2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N2O6S/c1-20(2,3)28-13-17(19(24)25)22-29(26,27)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h4-12,17,22H,13H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyNXAIJBKCIRNHAH-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.49
Rot. Bonds8

About 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 22456298) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID22456298
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N2O6S/c1-20(2,3)28-13-17(19(24)25)22-29(26,27)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h4-12,17,22H,13H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyNXAIJBKCIRNHAH-UHFFFAOYSA-N
XLogP2.49
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-4-phenylbenzamide
CID 2162899
4-[[(2R)-butan-2-yl]sulfamoyl]-N-phenylbenzamide
CID 9340944
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927206
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
methyl 4-benzamidobenzenesulfonate
CID 141379747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 22456298) is 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is NXAIJBKCIRNHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-20(2,3)28-13-17(19(24)25)22-29(26,27)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h4-12,17,22H,13H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22456298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).