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

C10H13NO9 — CID 69174179

IUPAC2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid
SMILESCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)O
InChIInChI=1S/C10H13NO9/c1-3(8(15)16)11-10(18)20-7-5(14)6(4(13)2-12)19-9(7)17/h3-4,6,12-14H,2H2,1H3,(H,11,18)(H,15,16)
InChIKeyAGEPJHYDZCOREY-UHFFFAOYSA-N
MW291.21 g/mol
LogP-1.77
Rot. Bonds5

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

2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid (PubChem CID 69174179) has the molecular formula C10H13NO9 and a molecular weight of 291.21 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid
PubChem CID69174179
Molecular FormulaC10H13NO9
Molecular Weight291.21 g/mol
Exact Mass291.06
IUPAC Name2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid
SMILESCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)O
InChIInChI=1S/C10H13NO9/c1-3(8(15)16)11-10(18)20-7-5(14)6(4(13)2-12)19-9(7)17/h3-4,6,12-14H,2H2,1H3,(H,11,18)(H,15,16)
InChIKeyAGEPJHYDZCOREY-UHFFFAOYSA-N
XLogP-1.77
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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]propanoic acid?
The IUPAC name of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid (CID 69174179) is 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid is CC(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]propanoic acid?
The InChIKey is AGEPJHYDZCOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO9/c1-3(8(15)16)11-10(18)20-7-5(14)6(4(13)2-12)19-9(7)17/h3-4,6,12-14H,2H2,1H3,(H,11,18)(H,15,16).
What are the key properties of 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid?
2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid has a molecular weight of 291.21 g/mol, XLogP of -1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 8 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]propanoic acid is sourced from PubChem (CID 69174179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).