(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid

C11H17N3O5S — CID 79010821

IUPAC(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-6(2)9(11(16)17)13-20(18,19)7-4-8(10(12)15)14(3)5-7/h4-6,9,13H,1-3H3,(H2,12,15)(H,16,17)/t9-/m1/s1
InChIKeyFHVUVPVLYDGVEB-SECBINFHSA-N
MW303.34 g/mol
LogP-0.49
Rot. Bonds6

About (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 79010821) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID79010821
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-6(2)9(11(16)17)13-20(18,19)7-4-8(10(12)15)14(3)5-7/h4-6,9,13H,1-3H3,(H2,12,15)(H,16,17)/t9-/m1/s1
InChIKeyFHVUVPVLYDGVEB-SECBINFHSA-N
XLogP-0.49
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-amino-3-methyl-1-oxobutan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 104654705
(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142375
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methoxypropanoic acid
CID 81078661
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43245083
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 83030008
4-(2-hydroxypropylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 43502336
(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 104935223
5-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682888
4-[(2-hydroxy-4-methylpentyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 103834466
4-[(2-amino-2-methylpropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119988182
1-methyl-4-[2-(methylamino)ethylsulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 119973057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid (CID 79010821) is (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is FHVUVPVLYDGVEB-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-6(2)9(11(16)17)13-20(18,19)7-4-8(10(12)15)14(3)5-7/h4-6,9,13H,1-3H3,(H2,12,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).