zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

C11H15NO9SZn — CID 54725373

IUPACzinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)NC(C[S-])C(=O)[O-].O=C1OC(C(O)CO)C(O)=C1O.[Zn+2]
InChIInChI=1S/C6H8O6.C5H9NO3S.Zn/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9;/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2
InChIKeyBWOZGQIBIXLMRN-UHFFFAOYSA-L
MW402.70 g/mol
LogP-3.62
Rot. Bonds5

About zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54725373) has the molecular formula C11H15NO9SZn and a molecular weight of 402.70 g/mol. Its IUPAC name is zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Namezinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
PubChem CID54725373
Molecular FormulaC11H15NO9SZn
Molecular Weight402.70 g/mol
Exact Mass400.98
IUPAC Namezinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)NC(C[S-])C(=O)[O-].O=C1OC(C(O)CO)C(O)=C1O.[Zn+2]
InChIInChI=1S/C6H8O6.C5H9NO3S.Zn/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9;/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2
InChIKeyBWOZGQIBIXLMRN-UHFFFAOYSA-L
XLogP-3.62
TPSA176.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 5-3.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (CID 54725373) is zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is CC(=O)NC(C[S-])C(=O)[O-].O=C1OC(C(O)CO)C(O)=C1O.[Zn+2].
What is the InChIKey of zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is BWOZGQIBIXLMRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O6.C5H9NO3S.Zn/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9;/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2.
What are the key properties of zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 402.70 g/mol, XLogP of -3.62, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54725373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).