2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid

C12H16N2O5S — CID 54559702

IUPAC2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)ON(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)14(3)19-20(18)11-6-4-10(5-7-11)13-9(2)15/h4-8H,1-3H3,(H,13,15)(H,16,17)
InChIKeyCXPDPJYSULPGEO-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.00
Rot. Bonds6

About 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid

2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid (PubChem CID 54559702) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
PubChem CID54559702
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)ON(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)14(3)19-20(18)11-6-4-10(5-7-11)13-9(2)15/h4-8H,1-3H3,(H,13,15)(H,16,17)
InChIKeyCXPDPJYSULPGEO-UHFFFAOYSA-N
XLogP1.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid (CID 54559702) is 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid is CC(=O)Nc1ccc(S(=O)ON(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid?
The InChIKey is CXPDPJYSULPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(12(16)17)14(3)19-20(18)11-6-4-10(5-7-11)13-9(2)15/h4-8H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid?
2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid is sourced from PubChem (CID 54559702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).