2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid

C12H14N2O6S — CID 107768625

IUPAC2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-8(15)13-11(12(16)17)7-21(20)6-9-3-2-4-10(5-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCELYWSJGXRKQMI-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.43
Rot. Bonds7

About 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid

2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid (PubChem CID 107768625) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
PubChem CID107768625
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-8(15)13-11(12(16)17)7-21(20)6-9-3-2-4-10(5-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCELYWSJGXRKQMI-UHFFFAOYSA-N
XLogP0.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid (CID 107768625) is 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid?
The InChIKey is CELYWSJGXRKQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8(15)13-11(12(16)17)7-21(20)6-9-3-2-4-10(5-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid?
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107768625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).