2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

C15H21N5O5 — CID 145150752

IUPAC2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESNC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1
InChIInChI=1S/C15H21N5O5/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24)
InChIKeyGUQWZZSJVIMASJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP-0.02
Rot. Bonds8

About 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (PubChem CID 145150752) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
PubChem CID145150752
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESNC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1
InChIInChI=1S/C15H21N5O5/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24)
InChIKeyGUQWZZSJVIMASJ-UHFFFAOYSA-N
XLogP-0.02
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (CID 145150752) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.
What is the SMILES notation for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The canonical SMILES for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is NC(CO)c1noc(CNC(=O)NC(CC2=CCCC=C2)C(=O)O)n1.
What is the InChIKey of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The InChIKey is GUQWZZSJVIMASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5/c16-10(8-21)13-19-12(25-20-13)7-17-15(24)18-11(14(22)23)6-9-4-2-1-3-5-9/h2,4-5,10-11,21H,1,3,6-8,16H2,(H,22,23)(H2,17,18,24).
What are the key properties of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid has a molecular weight of 351.36 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 145150752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).