2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C11H17N3O5S2 — CID 43245083

IUPAC2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S2/c1-14-6-7(5-9(14)10(12)15)21(18,19)13-8(11(16)17)3-4-20-2/h5-6,8,13H,3-4H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyGOERIIDCOAXOGT-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.39
Rot. Bonds8

About 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43245083) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43245083
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S2/c1-14-6-7(5-9(14)10(12)15)21(18,19)13-8(11(16)17)3-4-20-2/h5-6,8,13H,3-4H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyGOERIIDCOAXOGT-UHFFFAOYSA-N
XLogP-0.39
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142375
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methoxypropanoic acid
CID 81078661
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 79010821
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
5-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682888
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906609
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43245083) is 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O.
What is the InChIKey of 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GOERIIDCOAXOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-14-6-7(5-9(14)10(12)15)21(18,19)13-8(11(16)17)3-4-20-2/h5-6,8,13H,3-4H2,1-2H3,(H2,12,15)(H,16,17).
What are the key properties of 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 335.41 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43245083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).