methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H28N2O6 — CID 58327275

IUPACmethyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2cc[n+]([O-])c(C)c2C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O6/c1-14-15(2)24(27)12-11-19(14)29-17-9-7-16(8-10-17)13-18(20(25)28-6)23-21(26)30-22(3,4)5/h7-12,18H,13H2,1-6H3,(H,23,26)/t18-/m0/s1
InChIKeyNDWXYQHZWUKYDX-SFHVURJKSA-N
MW416.47 g/mol
LogP3.34
Rot. Bonds6

About methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58327275) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID58327275
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namemethyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2cc[n+]([O-])c(C)c2C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O6/c1-14-15(2)24(27)12-11-19(14)29-17-9-7-16(8-10-17)13-18(20(25)28-6)23-21(26)30-22(3,4)5/h7-12,18H,13H2,1-6H3,(H,23,26)/t18-/m0/s1
InChIKeyNDWXYQHZWUKYDX-SFHVURJKSA-N
XLogP3.34
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122626265
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58327275) is methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(Oc2cc[n+]([O-])c(C)c2C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NDWXYQHZWUKYDX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14-15(2)24(27)12-11-19(14)29-17-9-7-16(8-10-17)13-18(20(25)28-6)23-21(26)30-22(3,4)5/h7-12,18H,13H2,1-6H3,(H,23,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 416.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58327275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).