2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid

C10H10BrN3O5S — CID 107768333

IUPAC2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1c(Br)cncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10BrN3O5S/c1-5(15)13-7(10(16)17)4-20-9-6(11)2-12-3-8(9)14(18)19/h2-3,7H,4H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOTVWVNRMRIOIT-UHFFFAOYSA-N
MW364.18 g/mol
LogP1.43
Rot. Bonds6

About 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid

2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107768333) has the molecular formula C10H10BrN3O5S and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
PubChem CID107768333
Molecular FormulaC10H10BrN3O5S
Molecular Weight364.18 g/mol
Exact Mass362.95
IUPAC Name2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1c(Br)cncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10BrN3O5S/c1-5(15)13-7(10(16)17)4-20-9-6(11)2-12-3-8(9)14(18)19/h2-3,7H,4H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOTVWVNRMRIOIT-UHFFFAOYSA-N
XLogP1.43
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
CID 103519510
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
CID 68655260
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 107768586
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768433
2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
CID 14581769

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid (CID 107768333) is 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid is CC(=O)NC(CSc1c(Br)cncc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is MOTVWVNRMRIOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O5S/c1-5(15)13-7(10(16)17)4-20-9-6(11)2-12-3-8(9)14(18)19/h2-3,7H,4H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid?
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 364.18 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).