2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid

C8H15N3O4S — CID 87295247

IUPAC2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)NN(C)C(CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15)
InChIKeyFXTWMDCSSZCNBJ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.18
Rot. Bonds5

About 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid

2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87295247) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
PubChem CID87295247
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)NN(C)C(CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15)
InChIKeyFXTWMDCSSZCNBJ-UHFFFAOYSA-N
XLogP-1.18
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid (CID 87295247) is 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid is CC(=O)NN(C)C(CS)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is FXTWMDCSSZCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-5(12)9-8(4-16,7(14)15)11(3)10-6(2)13/h16H,4H2,1-3H3,(H,9,12)(H,10,13)(H,14,15).
What are the key properties of 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid?
2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87295247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).