2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid

C29H35N3O6 — CID 67186503

IUPAC2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(C(=O)C(=O)O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C29H35N3O6/c1-2-3-4-5-6-7-8-9-10-14-26-30-27(38-31-26)22-13-11-12-21(17-22)19-32(28(33)29(34)35)23-15-16-24-25(18-23)37-20-36-24/h11-13,15-18H,2-10,14,19-20H2,1H3,(H,34,35)
InChIKeyATUXGXZPOYRNHM-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.16
Rot. Bonds14

About 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid

2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67186503) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67186503
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(C(=O)C(=O)O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C29H35N3O6/c1-2-3-4-5-6-7-8-9-10-14-26-30-27(38-31-26)22-13-11-12-21(17-22)19-32(28(33)29(34)35)23-15-16-24-25(18-23)37-20-36-24/h11-13,15-18H,2-10,14,19-20H2,1H3,(H,34,35)
InChIKeyATUXGXZPOYRNHM-UHFFFAOYSA-N
XLogP6.16
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67186503) is 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCc1noc(-c2cccc(CN(C(=O)C(=O)O)c3ccc4c(c3)OCO4)c2)n1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is ATUXGXZPOYRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-2-3-4-5-6-7-8-9-10-14-26-30-27(38-31-26)22-13-11-12-21(17-22)19-32(28(33)29(34)35)23-15-16-24-25(18-23)37-20-36-24/h11-13,15-18H,2-10,14,19-20H2,1H3,(H,34,35).
What are the key properties of 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 521.61 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).