(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid

C11H14BrNO6S2 — CID 107564848

IUPAC(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)sc1Br)C(=O)O
InChIInChI=1S/C11H14BrNO6S2/c1-3-4-6(10(14)15)13-21(17,18)8-5-7(11(16)19-2)20-9(8)12/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyZLIFAHPZSAYMRW-ZCFIWIBFSA-N
MW400.27 g/mol
LogP1.83
Rot. Bonds7

About (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid

(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid (PubChem CID 107564848) has the molecular formula C11H14BrNO6S2 and a molecular weight of 400.27 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
PubChem CID107564848
Molecular FormulaC11H14BrNO6S2
Molecular Weight400.27 g/mol
Exact Mass398.94
IUPAC Name(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)sc1Br)C(=O)O
InChIInChI=1S/C11H14BrNO6S2/c1-3-4-6(10(14)15)13-21(17,18)8-5-7(11(16)19-2)20-9(8)12/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyZLIFAHPZSAYMRW-ZCFIWIBFSA-N
XLogP1.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Bromo-4-(methylsulfamoyl)thiophene-2-carboxylic acid
CID 43173202
Methyl 3-{[(2s)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883316
Methyl 3-{[(2r)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883447
3-{[(1r)-1-Carboxyethyl]sulfamoyl}thiophene-2-carboxylic acid
CID 129883542
3-{[(1s)-1-Carboxyethyl]sulfamoyl}thiophene-2-carboxylic acid
CID 129883554
5-Bromo-4-(2,2,2-trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 43362550
5-Bromo-4-(3,3,3-trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 63226572
5-Bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 63828211
5-Bromo-4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 103091329
Methyl 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
CID 103834073
Methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
CID 103836876
Methyl 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
CID 104858714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid (CID 107564848) is (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid is CCC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)sc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid?
The InChIKey is ZLIFAHPZSAYMRW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14BrNO6S2/c1-3-4-6(10(14)15)13-21(17,18)8-5-7(11(16)19-2)20-9(8)12/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid?
(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid has a molecular weight of 400.27 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 107564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).