3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

C11H23NO5S — CID 138523496

IUPAC3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCCN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-6-12(10(13)17-11(2,3)4)8-7-9-16-18(5,14)15/h6-9H2,1-5H3
InChIKeyJOWSWHZJOAPGNN-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.61
Rot. Bonds6

About 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (PubChem CID 138523496) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
PubChem CID138523496
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCCN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-6-12(10(13)17-11(2,3)4)8-7-9-16-18(5,14)15/h6-9H2,1-5H3
InChIKeyJOWSWHZJOAPGNN-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (CID 138523496) is 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is CCN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The InChIKey is JOWSWHZJOAPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-6-12(10(13)17-11(2,3)4)8-7-9-16-18(5,14)15/h6-9H2,1-5H3.
What are the key properties of 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate has a molecular weight of 281.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is sourced from PubChem (CID 138523496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).