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

C11H13N3O5S — CID 107768334

IUPAC2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(C)c([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C11H13N3O5S/c1-6-3-10(12-4-9(6)14(18)19)20-5-8(11(16)17)13-7(2)15/h3-4,8H,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLJKMPBKFTSFWRG-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.98
Rot. Bonds6

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

2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107768334) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107768334
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(C)c([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C11H13N3O5S/c1-6-3-10(12-4-9(6)14(18)19)20-5-8(11(16)17)13-7(2)15/h3-4,8H,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLJKMPBKFTSFWRG-UHFFFAOYSA-N
XLogP0.98
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.98
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-2-pyridinyl)sulfanyl]propanoic acid
CID 107768382
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
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
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-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (CID 107768334) is 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is CC(=O)NC(CSc1cc(C)c([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is LJKMPBKFTSFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-6-3-10(12-4-9(6)14(18)19)20-5-8(11(16)17)13-7(2)15/h3-4,8H,5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 299.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).