(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate

C17H30N4O5 — CID 161288070

IUPAC(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate
SMILESCCC(CC(CC(C)C(C)=O)C(=O)N(C)C)C(=O)OCC(O)CN=[N+]=[N-]
InChIInChI=1S/C17H30N4O5/c1-6-13(17(25)26-10-15(23)9-19-20-18)8-14(16(24)21(4)5)7-11(2)12(3)22/h11,13-15,23H,6-10H2,1-5H3
InChIKeyGACOEJKEAAJLHG-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.94
Rot. Bonds12

About (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate

(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate (PubChem CID 161288070) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate.

Molecular Properties

Compound Name(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate
PubChem CID161288070
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate
SMILESCCC(CC(CC(C)C(C)=O)C(=O)N(C)C)C(=O)OCC(O)CN=[N+]=[N-]
InChIInChI=1S/C17H30N4O5/c1-6-13(17(25)26-10-15(23)9-19-20-18)8-14(16(24)21(4)5)7-11(2)12(3)22/h11,13-15,23H,6-10H2,1-5H3
InChIKeyGACOEJKEAAJLHG-UHFFFAOYSA-N
XLogP1.94
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate?
The IUPAC name of (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate (CID 161288070) is (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate.
What is the SMILES notation for (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate?
The canonical SMILES for (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate is CCC(CC(CC(C)C(C)=O)C(=O)N(C)C)C(=O)OCC(O)CN=[N+]=[N-].
What is the InChIKey of (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate?
The InChIKey is GACOEJKEAAJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-6-13(17(25)26-10-15(23)9-19-20-18)8-14(16(24)21(4)5)7-11(2)12(3)22/h11,13-15,23H,6-10H2,1-5H3.
What are the key properties of (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate?
(3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate has a molecular weight of 370.45 g/mol, XLogP of 1.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-2-hydroxypropyl) 4-(dimethylcarbamoyl)-2-ethyl-6-methyl-7-oxooctanoate is sourced from PubChem (CID 161288070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).