(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid

C11H17N3O6S — CID 104965020

IUPAC(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)n(C)c1
InChIInChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-10(16)8-4-7(5-14(8)3)21(19,20)12-2/h4-6,9,12,15H,1-3H3,(H,13,16)(H,17,18)/t6-,9+/m1/s1
InChIKeyNIZCCCTWSMWRSX-MUWHJKNJSA-N
MW319.34 g/mol
LogP-1.50
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 104965020) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID104965020
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)n(C)c1
InChIInChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-10(16)8-4-7(5-14(8)3)21(19,20)12-2/h4-6,9,12,15H,1-3H3,(H,13,16)(H,17,18)/t6-,9+/m1/s1
InChIKeyNIZCCCTWSMWRSX-MUWHJKNJSA-N
XLogP-1.50
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 104935223
2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 107832704
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide
CID 32925642
N-[(2R)-1-hydroxybutan-2-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 93041462
1-methyl-4-(methylsulfamoyl)-N-[(1S)-1-thiophen-2-ylethyl]pyrrole-2-carboxamide
CID 94490887
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid
CID 16779987
1-methyl-4-(methylsulfamoyl)-N-[1-(1H-pyrazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 103855918
1-methyl-4-(methylsulfamoyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]pyrrole-2-carboxamide
CID 94025999
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid (CID 104965020) is (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid is CNS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)n(C)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is NIZCCCTWSMWRSX-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-10(16)8-4-7(5-14(8)3)21(19,20)12-2/h4-6,9,12,15H,1-3H3,(H,13,16)(H,17,18)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104965020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).