2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid

C12H19N3O5S — CID 79262297

IUPAC2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid
SMILESCn1cc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1C(N)=O
InChIInChI=1S/C12H19N3O5S/c1-12(2,3)15(7-10(16)17)21(19,20)8-5-9(11(13)18)14(4)6-8/h5-6H,7H2,1-4H3,(H2,13,18)(H,16,17)
InChIKeyJFFCPXZQHSXBIX-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.00
Rot. Bonds5

About 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid

2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid (PubChem CID 79262297) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid
PubChem CID79262297
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid
SMILESCn1cc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1C(N)=O
InChIInChI=1S/C12H19N3O5S/c1-12(2,3)15(7-10(16)17)21(19,20)8-5-9(11(13)18)14(4)6-8/h5-6H,7H2,1-4H3,(H2,13,18)(H,16,17)
InChIKeyJFFCPXZQHSXBIX-UHFFFAOYSA-N
XLogP-0.00
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 79652333
4-[ethyl(2-hydroxyethyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 54878609
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 107483821
4-[(2-amino-2-methylpropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119988182
4-[azetidin-3-yl(propyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 66216482
4-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 115867593
4-[(3-amino-2,2-difluoropropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 114383910
1-methyl-4-[methyl(oxan-2-ylmethyl)sulfamoyl]pyrrole-2-carboxamide
CID 86825291
4-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119981288
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
2-[ethyl-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]acetic acid
CID 61022936
1-methyl-4-[propyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 94661473

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid (CID 79262297) is 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid is Cn1cc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1C(N)=O.
What is the InChIKey of 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid?
The InChIKey is JFFCPXZQHSXBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-12(2,3)15(7-10(16)17)21(19,20)8-5-9(11(13)18)14(4)6-8/h5-6H,7H2,1-4H3,(H2,13,18)(H,16,17).
What are the key properties of 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid?
2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 79262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).