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

C10H11BrN2O3S — CID 107775229

IUPAC(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ncccc1Br)C(=O)O
InChIInChI=1S/C10H11BrN2O3S/c1-6(14)13-8(10(15)16)5-17-9-7(11)3-2-4-12-9/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLXUOPDKFRYUCNV-QMMMGPOBSA-N
MW319.18 g/mol
LogP1.53
Rot. Bonds5

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

(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107775229) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107775229
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ncccc1Br)C(=O)O
InChIInChI=1S/C10H11BrN2O3S/c1-6(14)13-8(10(15)16)5-17-9-7(11)3-2-4-12-9/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLXUOPDKFRYUCNV-QMMMGPOBSA-N
XLogP1.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107768555
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 64631646
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
CID 107768382
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
CID 107775365
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid (CID 107775229) is (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1ncccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is LXUOPDKFRYUCNV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/c1-6(14)13-8(10(15)16)5-17-9-7(11)3-2-4-12-9/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 319.18 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).