2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid

C12H17NO9S — CID 69172890

IUPAC2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)O
InChIInChI=1S/C12H17NO9S/c1-23-3-2-5(10(17)18)13-12(20)22-9-7(16)8(6(15)4-14)21-11(9)19/h5-6,8,14-16H,2-4H2,1H3,(H,13,20)(H,17,18)
InChIKeyQIVQIJBMMRZIHD-UHFFFAOYSA-N
MW351.33 g/mol
LogP-1.03
Rot. Bonds8

About 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid

2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 69172890) has the molecular formula C12H17NO9S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid
PubChem CID69172890
Molecular FormulaC12H17NO9S
Molecular Weight351.33 g/mol
Exact Mass351.06
IUPAC Name2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)O
InChIInChI=1S/C12H17NO9S/c1-23-3-2-5(10(17)18)13-12(20)22-9-7(16)8(6(15)4-14)21-11(9)19/h5-6,8,14-16H,2-4H2,1H3,(H,13,20)(H,17,18)
InChIKeyQIVQIJBMMRZIHD-UHFFFAOYSA-N
XLogP-1.03
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid (CID 69172890) is 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)O.
What is the InChIKey of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QIVQIJBMMRZIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO9S/c1-23-3-2-5(10(17)18)13-12(20)22-9-7(16)8(6(15)4-14)21-11(9)19/h5-6,8,14-16H,2-4H2,1H3,(H,13,20)(H,17,18).
What are the key properties of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid?
2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 351.33 g/mol, XLogP of -1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 69172890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).