(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid

C11H13BrN2O5S — CID 107774884

IUPAC(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O5S/c1-7(15)14-10(11(16)17)6-20(18,19)5-8-2-9(12)4-13-3-8/h2-4,10H,5-6H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyWWZLCZQNZYTKQL-JTQLQIEISA-N
MW365.21 g/mol
LogP0.35
Rot. Bonds6

About (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid

(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid (PubChem CID 107774884) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
PubChem CID107774884
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O5S/c1-7(15)14-10(11(16)17)6-20(18,19)5-8-2-9(12)4-13-3-8/h2-4,10H,5-6H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyWWZLCZQNZYTKQL-JTQLQIEISA-N
XLogP0.35
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
CID 107768176
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid (CID 107774884) is (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)Cc1cncc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The InChIKey is WWZLCZQNZYTKQL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c1-7(15)14-10(11(16)17)6-20(18,19)5-8-2-9(12)4-13-3-8/h2-4,10H,5-6H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid has a molecular weight of 365.21 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107774884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).