acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid

C16H27N5O9 — CID 145151169

IUPACacetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(C2OC(CO)CCC2O)no1)C(=O)O
InChIInChI=1S/C14H22N4O8.C2H5NO/c1-6(20)10(13(22)23)17-14(24)15-4-9-16-12(18-26-9)11-8(21)3-2-7(5-19)25-11;1-2(3)4/h6-8,10-11,19-21H,2-5H2,1H3,(H,22,23)(H2,15,17,24);1H3,(H2,3,4)
InChIKeyJQTSCUQIHWTZQB-UHFFFAOYSA-N
MW433.42 g/mol
LogP-2.23
Rot. Bonds7

About acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid

acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid (PubChem CID 145151169) has the molecular formula C16H27N5O9 and a molecular weight of 433.42 g/mol. Its IUPAC name is acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Nameacetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
PubChem CID145151169
Molecular FormulaC16H27N5O9
Molecular Weight433.42 g/mol
Exact Mass433.18
IUPAC Nameacetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(C2OC(CO)CCC2O)no1)C(=O)O
InChIInChI=1S/C14H22N4O8.C2H5NO/c1-6(20)10(13(22)23)17-14(24)15-4-9-16-12(18-26-9)11-8(21)3-2-7(5-19)25-11;1-2(3)4/h6-8,10-11,19-21H,2-5H2,1H3,(H,22,23)(H2,15,17,24);1H3,(H2,3,4)
InChIKeyJQTSCUQIHWTZQB-UHFFFAOYSA-N
XLogP-2.23
TPSA230.36 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-2.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid (CID 145151169) is acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid is CC(N)=O.CC(O)C(NC(=O)NCc1nc(C2OC(CO)CCC2O)no1)C(=O)O.
What is the InChIKey of acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is JQTSCUQIHWTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O8.C2H5NO/c1-6(20)10(13(22)23)17-14(24)15-4-9-16-12(18-26-9)11-8(21)3-2-7(5-19)25-11;1-2(3)4/h6-8,10-11,19-21H,2-5H2,1H3,(H,22,23)(H2,15,17,24);1H3,(H2,3,4).
What are the key properties of acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid?
acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 433.42 g/mol, XLogP of -2.23, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;3-hydroxy-2-[[3-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 145151169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).