(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C10H9Br2N3O4S2 — CID 104894416

IUPAC(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H9Br2N3O4S2/c11-8-2-7(9(12)20-8)21(18,19)15-6(10(16)17)1-5-3-13-4-14-5/h2-4,6,15H,1H2,(H,13,14)(H,16,17)/t6-/m1/s1
InChIKeyMWEMYOVWPVTADT-ZCFIWIBFSA-N
MW459.14 g/mol
LogP1.97
Rot. Bonds6

About (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894416) has the molecular formula C10H9Br2N3O4S2 and a molecular weight of 459.14 g/mol. Its IUPAC name is (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894416
Molecular FormulaC10H9Br2N3O4S2
Molecular Weight459.14 g/mol
Exact Mass456.84
IUPAC Name(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H9Br2N3O4S2/c11-8-2-7(9(12)20-8)21(18,19)15-6(10(16)17)1-5-3-13-4-14-5/h2-4,6,15H,1H2,(H,13,14)(H,16,17)/t6-/m1/s1
InChIKeyMWEMYOVWPVTADT-ZCFIWIBFSA-N
XLogP1.97
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.14
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 80577203
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2,5-dibromo-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
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2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
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3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
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3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
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3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
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(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894416) is (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@@H](Cc1cnc[nH]1)NS(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is MWEMYOVWPVTADT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9Br2N3O4S2/c11-8-2-7(9(12)20-8)21(18,19)15-6(10(16)17)1-5-3-13-4-14-5/h2-4,6,15H,1H2,(H,13,14)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 459.14 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).