ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate

C13H26N2O5S — CID 104916694

IUPACethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCCNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H26N2O5S/c1-6-20-12(17)10(13(2,3)4)11(16)14-8-7-9-15-21(5,18)19/h10,15H,6-9H2,1-5H3,(H,14,16)
InChIKeyIICYRHBOFWXISB-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.27
Rot. Bonds8

About ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 104916694) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID104916694
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Nameethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCCNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H26N2O5S/c1-6-20-12(17)10(13(2,3)4)11(16)14-8-7-9-15-21(5,18)19/h10,15H,6-9H2,1-5H3,(H,14,16)
InChIKeyIICYRHBOFWXISB-UHFFFAOYSA-N
XLogP0.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate (CID 104916694) is ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCCCNS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is IICYRHBOFWXISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-6-20-12(17)10(13(2,3)4)11(16)14-8-7-9-15-21(5,18)19/h10,15H,6-9H2,1-5H3,(H,14,16).
What are the key properties of ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 322.43 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 104916694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).