2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid

C10H15NO7S — CID 58429816

IUPAC2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid
SMILESCC(=O)OC(C)OC(=O)NC(CSC(C)=O)C(=O)O
InChIInChI=1S/C10H15NO7S/c1-5(12)17-7(3)18-10(16)11-8(9(14)15)4-19-6(2)13/h7-8H,4H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyTXJSYBVLJWHZLJ-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.35
Rot. Bonds6

About 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid

2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid (PubChem CID 58429816) has the molecular formula C10H15NO7S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid
PubChem CID58429816
Molecular FormulaC10H15NO7S
Molecular Weight293.30 g/mol
Exact Mass293.06
IUPAC Name2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid
SMILESCC(=O)OC(C)OC(=O)NC(CSC(C)=O)C(=O)O
InChIInChI=1S/C10H15NO7S/c1-5(12)17-7(3)18-10(16)11-8(9(14)15)4-19-6(2)13/h7-8H,4H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyTXJSYBVLJWHZLJ-UHFFFAOYSA-N
XLogP0.35
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid?
The IUPAC name of 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid (CID 58429816) is 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid.
What is the SMILES notation for 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid?
The canonical SMILES for 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid is CC(=O)OC(C)OC(=O)NC(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid?
The InChIKey is TXJSYBVLJWHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7S/c1-5(12)17-7(3)18-10(16)11-8(9(14)15)4-19-6(2)13/h7-8H,4H2,1-3H3,(H,11,16)(H,14,15).
What are the key properties of 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid?
2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid has a molecular weight of 293.30 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid is sourced from PubChem (CID 58429816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).