acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C12H21N5O8 — CID 142578345

IUPACacetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(C(O)CO)no1)C(=O)O
InChIInChI=1S/C10H16N4O7.C2H5NO/c1-4(16)7(9(18)19)13-10(20)11-2-6-12-8(14-21-6)5(17)3-15;1-2(3)4/h4-5,7,15-17H,2-3H2,1H3,(H,18,19)(H2,11,13,20);1H3,(H2,3,4)
InChIKeyORKRQYAZXSDRBM-UHFFFAOYSA-N
MW363.33 g/mol
LogP-2.78
Rot. Bonds7

About acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 142578345) has the molecular formula C12H21N5O8 and a molecular weight of 363.33 g/mol. Its IUPAC name is acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID142578345
Molecular FormulaC12H21N5O8
Molecular Weight363.33 g/mol
Exact Mass363.14
IUPAC Nameacetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nc(C(O)CO)no1)C(=O)O
InChIInChI=1S/C10H16N4O7.C2H5NO/c1-4(16)7(9(18)19)13-10(20)11-2-6-12-8(14-21-6)5(17)3-15;1-2(3)4/h4-5,7,15-17H,2-3H2,1H3,(H,18,19)(H2,11,13,20);1H3,(H2,3,4)
InChIKeyORKRQYAZXSDRBM-UHFFFAOYSA-N
XLogP-2.78
TPSA221.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.33
LogP ≤ 5-2.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 142578345) is acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(N)=O.CC(O)C(NC(=O)NCc1nc(C(O)CO)no1)C(=O)O.
What is the InChIKey of acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ORKRQYAZXSDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O7.C2H5NO/c1-4(16)7(9(18)19)13-10(20)11-2-6-12-8(14-21-6)5(17)3-15;1-2(3)4/h4-5,7,15-17H,2-3H2,1H3,(H,18,19)(H2,11,13,20);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 363.33 g/mol, XLogP of -2.78, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[3-(1,2-dihydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).