2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

C11H17NO9S — CID 154927818

IUPAC2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)NC(CS)C(=O)O.O=C1O[C@H](C(O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H9NO3S/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)/t2?,5-;/m1./s1
InChIKeyXOIMTANJUHRWGD-KOCDJGNTSA-N
MW339.32 g/mol
LogP-1.90
Rot. Bonds5

About 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (PubChem CID 154927818) has the molecular formula C11H17NO9S and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
PubChem CID154927818
Molecular FormulaC11H17NO9S
Molecular Weight339.32 g/mol
Exact Mass339.06
IUPAC Name2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)NC(CS)C(=O)O.O=C1O[C@H](C(O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H9NO3S/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)/t2?,5-;/m1./s1
InChIKeyXOIMTANJUHRWGD-KOCDJGNTSA-N
XLogP-1.90
TPSA173.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (CID 154927818) is 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is CC(=O)NC(CS)C(=O)O.O=C1O[C@H](C(O)CO)C(O)=C1O.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is XOIMTANJUHRWGD-KOCDJGNTSA-N. The full InChI is InChI=1S/C6H8O6.C5H9NO3S/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)/t2?,5-;/m1./s1.
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 339.32 g/mol, XLogP of -1.90, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 154927818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).