methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate

C17H26N3O7S+ — CID 118289734

IUPACmethylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate
SMILESCC(C)CC(CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)OS(C)(=O)=O
InChIInChI=1S/C17H25N3O7S/c1-12(2)7-13(8-15(21)27-28(3,24)25)9-19-17(23)26-11-20-6-4-5-14(10-20)16(18)22/h4-6,10,12-13H,7-9,11H2,1-3H3,(H2-,18,19,22,23)/p+1
InChIKeyBZGKABKJDAUVCV-UHFFFAOYSA-O
MW416.48 g/mol
LogP0.31
Rot. Bonds10

About methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate

methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate (PubChem CID 118289734) has the molecular formula C17H26N3O7S+ and a molecular weight of 416.48 g/mol. Its IUPAC name is methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate
PubChem CID118289734
Molecular FormulaC17H26N3O7S+
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Namemethylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate
SMILESCC(C)CC(CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)OS(C)(=O)=O
InChIInChI=1S/C17H25N3O7S/c1-12(2)7-13(8-15(21)27-28(3,24)25)9-19-17(23)26-11-20-6-4-5-14(10-20)16(18)22/h4-6,10,12-13H,7-9,11H2,1-3H3,(H2-,18,19,22,23)/p+1
InChIKeyBZGKABKJDAUVCV-UHFFFAOYSA-O
XLogP0.31
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate?
The IUPAC name of methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate (CID 118289734) is methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate.
What is the SMILES notation for methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate?
The canonical SMILES for methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate is CC(C)CC(CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate?
The InChIKey is BZGKABKJDAUVCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O7S/c1-12(2)7-13(8-15(21)27-28(3,24)25)9-19-17(23)26-11-20-6-4-5-14(10-20)16(18)22/h4-6,10,12-13H,7-9,11H2,1-3H3,(H2-,18,19,22,23)/p+1.
What are the key properties of methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate?
methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate has a molecular weight of 416.48 g/mol, XLogP of 0.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoate is sourced from PubChem (CID 118289734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).