2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid

C22H26N2O7S — CID 10204966

IUPAC2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C(=O)O)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H26N2O7S/c1-13-12-15(10-11-18(13)31-21(28)22(3,4)5)32(29,30)24-17-9-7-6-8-16(17)19(25)23-14(2)20(26)27/h6-12,14,24H,1-5H3,(H,23,25)(H,26,27)
InChIKeyHTKAMUMPMIFGDL-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.95
Rot. Bonds7

About 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid

2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid (PubChem CID 10204966) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid
PubChem CID10204966
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C(=O)O)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H26N2O7S/c1-13-12-15(10-11-18(13)31-21(28)22(3,4)5)32(29,30)24-17-9-7-6-8-16(17)19(25)23-14(2)20(26)27/h6-12,14,24H,1-5H3,(H,23,25)(H,26,27)
InChIKeyHTKAMUMPMIFGDL-UHFFFAOYSA-N
XLogP2.95
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 40607885
2-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 94619748
2-[[2-(ethylsulfonylamino)benzoyl]amino]propanoic acid
CID 119225575
2-[(3,4-difluorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 8002055
sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119943359
2-(naphthalen-2-ylsulfonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2219459
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 24683122
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
N-[(2R)-butan-2-yl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 1289488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid (CID 10204966) is 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid is Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C(=O)O)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid?
The InChIKey is HTKAMUMPMIFGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-13-12-15(10-11-18(13)31-21(28)22(3,4)5)32(29,30)24-17-9-7-6-8-16(17)19(25)23-14(2)20(26)27/h6-12,14,24H,1-5H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid?
2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid has a molecular weight of 462.52 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10204966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).