(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid

C11H17N3O6S — CID 104935223

IUPAC(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cn1C
InChIInChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-21(19,20)7-4-8(10(16)12-2)14(3)5-7/h4-6,9,13,15H,1-3H3,(H,12,16)(H,17,18)/t6-,9+/m1/s1
InChIKeyQPZXIHDUVUIHML-MUWHJKNJSA-N
MW319.34 g/mol
LogP-1.50
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid (PubChem CID 104935223) 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-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
PubChem CID104935223
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cn1C
InChIInChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-21(19,20)7-4-8(10(16)12-2)14(3)5-7/h4-6,9,13,15H,1-3H3,(H,12,16)(H,17,18)/t6-,9+/m1/s1
InChIKeyQPZXIHDUVUIHML-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-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104965020
4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 115754747
(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 79010821
3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 81066158
4-(1-aminobutan-2-ylsulfamoyl)-N,1-dimethylpyrrole-2-carboxamide
CID 65193315
(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 65188824
4-[(1-amino-3-methyl-1-oxobutan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 104654705
4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 63298942
4-[2-(ethylamino)ethylsulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 62664942
1-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]cyclobutane-1-carboxylic acid
CID 81165438
2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 107832704

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid (CID 104935223) is (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid is CNC(=O)c1cc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cn1C.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The InChIKey is QPZXIHDUVUIHML-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-6(15)9(11(17)18)13-21(19,20)7-4-8(10(16)12-2)14(3)5-7/h4-6,9,13,15H,1-3H3,(H,12,16)(H,17,18)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]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-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 104935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).