(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid

C11H17N3O6S — CID 119942974

IUPAC(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H17N3O6S/c1-7(11(16)17)14-10(15)9-5-8(6-12-9)21(18,19)13-3-4-20-2/h5-7,12-13H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyUNGHUFWJRIDCQV-ZETCQYMHSA-N
MW319.34 g/mol
LogP-0.86
Rot. Bonds8

About (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid

(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid (PubChem CID 119942974) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
PubChem CID119942974
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H17N3O6S/c1-7(11(16)17)14-10(15)9-5-8(6-12-9)21(18,19)13-3-4-20-2/h5-7,12-13H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyUNGHUFWJRIDCQV-ZETCQYMHSA-N
XLogP-0.86
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 119372735
2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-methylamino]acetic acid
CID 119346707
4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 119357757
5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
4-(2-methoxyethylsulfamoyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 120890345
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109
(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683882
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
N-(4-methylpentan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65388360
N-(1-methoxypentan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65381999
N-(1-methylsulfonylpropan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65380794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid (CID 119942974) is (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid is COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The InChIKey is UNGHUFWJRIDCQV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-7(11(16)17)14-10(15)9-5-8(6-12-9)21(18,19)13-3-4-20-2/h5-7,12-13H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of -0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119942974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).