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

C11H12BrN3O5S — CID 107775138

IUPAC(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C11H12BrN3O5S/c1-5-8(15(19)20)3-13-10(9(5)12)21-4-7(11(17)18)14-6(2)16/h3,7H,4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyJPJBOZXOFKWFBH-ZETCQYMHSA-N
MW378.20 g/mol
LogP1.74
Rot. Bonds6

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

(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107775138) has the molecular formula C11H12BrN3O5S and a molecular weight of 378.20 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107775138
Molecular FormulaC11H12BrN3O5S
Molecular Weight378.20 g/mol
Exact Mass376.97
IUPAC Name(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C11H12BrN3O5S/c1-5-8(15(19)20)3-13-10(9(5)12)21-4-7(11(17)18)14-6(2)16/h3,7H,4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyJPJBOZXOFKWFBH-ZETCQYMHSA-N
XLogP1.74
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 51.74
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

methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
CID 107768333
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
CID 107775365
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
CID 104508163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (CID 107775138) is (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is JPJBOZXOFKWFBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrN3O5S/c1-5-8(15(19)20)3-13-10(9(5)12)21-4-7(11(17)18)14-6(2)16/h3,7H,4H2,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 378.20 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).