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

C14H23N3O6S — CID 119357757

IUPAC4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H23N3O6S/c1-14(2,5-4-12(18)19)17-13(20)11-8-10(9-15-11)24(21,22)16-6-7-23-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKRGYNSZWBJPSPG-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.31
Rot. Bonds10

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

4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119357757) has the molecular formula C14H23N3O6S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119357757
Molecular FormulaC14H23N3O6S
Molecular Weight361.42 g/mol
Exact Mass361.13
IUPAC Name4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H23N3O6S/c1-14(2,5-4-12(18)19)17-13(20)11-8-10(9-15-11)24(21,22)16-6-7-23-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKRGYNSZWBJPSPG-UHFFFAOYSA-N
XLogP0.31
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.31
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]propanoic acid
CID 119942974
2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-methylamino]acetic acid
CID 119346707
(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 119372735
4-(2-methoxyethylsulfamoyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 120890345
4-[[4-(ethylsulfamoyl)benzoyl]amino]-4-methylpentanoic acid
CID 119204037
N-(1-amino-2-methylpropan-2-yl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 119522966
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
(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
5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
3-(2-methoxyethylsulfamoyl)-5-(1H-pyrazol-5-yl)benzoic acid
CID 56861914

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid (CID 119357757) is 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid is COCCNS(=O)(=O)c1c[nH]c(C(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is KRGYNSZWBJPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6S/c1-14(2,5-4-12(18)19)17-13(20)11-8-10(9-15-11)24(21,22)16-6-7-23-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 361.42 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).