2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate

C7H15N2O6S- — CID 91504804

IUPAC2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate
SMILESCC(=O)NCC(=O)[O-].C[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C4H7NO3.C3H9NO3S/c1-3(6)5-2-4(7)8;1-4-2-3-8(5,6)7/h2H2,1H3,(H,5,6)(H,7,8);4H,2-3H2,1H3,(H,5,6,7)/p-1
InChIKeyNACRFKOIQRHHLE-UHFFFAOYSA-M
MW255.27 g/mol
LogP-4.40
Rot. Bonds5

About 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate

2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate (PubChem CID 91504804) has the molecular formula C7H15N2O6S- and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate
PubChem CID91504804
Molecular FormulaC7H15N2O6S-
Molecular Weight255.27 g/mol
Exact Mass255.07
IUPAC Name2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate
SMILESCC(=O)NCC(=O)[O-].C[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C4H7NO3.C3H9NO3S/c1-3(6)5-2-4(7)8;1-4-2-3-8(5,6)7/h2H2,1H3,(H,5,6)(H,7,8);4H,2-3H2,1H3,(H,5,6,7)/p-1
InChIKeyNACRFKOIQRHHLE-UHFFFAOYSA-M
XLogP-4.40
TPSA143.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-4.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate?
The IUPAC name of 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate (CID 91504804) is 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate is CC(=O)NCC(=O)[O-].C[NH2+]CCS(=O)(=O)[O-].
What is the InChIKey of 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate?
The InChIKey is NACRFKOIQRHHLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO3.C3H9NO3S/c1-3(6)5-2-4(7)8;1-4-2-3-8(5,6)7/h2H2,1H3,(H,5,6)(H,7,8);4H,2-3H2,1H3,(H,5,6,7)/p-1.
What are the key properties of 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate?
2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate has a molecular weight of 255.27 g/mol, XLogP of -4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetate;2-(methylazaniumyl)ethanesulfonate is sourced from PubChem (CID 91504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).