[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate

C17H26N2O6S — CID 89226497

IUPAC[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate
SMILESC=C(C)OC(=O)N[C@H](COc1cncc(C(C)(C)C)c1)COS(C)(=O)=O
InChIInChI=1S/C17H26N2O6S/c1-12(2)25-16(20)19-14(11-24-26(6,21)22)10-23-15-7-13(8-18-9-15)17(3,4)5/h7-9,14H,1,10-11H2,2-6H3,(H,19,20)/t14-/m1/s1
InChIKeySBOHWXKRQGBWCA-CQSZACIVSA-N
MW386.47 g/mol
LogP2.36
Rot. Bonds8

About [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate

[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate (PubChem CID 89226497) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate
PubChem CID89226497
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate
SMILESC=C(C)OC(=O)N[C@H](COc1cncc(C(C)(C)C)c1)COS(C)(=O)=O
InChIInChI=1S/C17H26N2O6S/c1-12(2)25-16(20)19-14(11-24-26(6,21)22)10-23-15-7-13(8-18-9-15)17(3,4)5/h7-9,14H,1,10-11H2,2-6H3,(H,19,20)/t14-/m1/s1
InChIKeySBOHWXKRQGBWCA-CQSZACIVSA-N
XLogP2.36
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate?
The IUPAC name of [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate (CID 89226497) is [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate?
The canonical SMILES for [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate is C=C(C)OC(=O)N[C@H](COc1cncc(C(C)(C)C)c1)COS(C)(=O)=O.
What is the InChIKey of [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate?
The InChIKey is SBOHWXKRQGBWCA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-12(2)25-16(20)19-14(11-24-26(6,21)22)10-23-15-7-13(8-18-9-15)17(3,4)5/h7-9,14H,1,10-11H2,2-6H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate?
[(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate has a molecular weight of 386.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(5-tert-butyl-3-pyridinyl)oxy]-2-(prop-1-en-2-yloxycarbonylamino)propyl] methanesulfonate is sourced from PubChem (CID 89226497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).