[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium

C16H24N3O4+ — CID 8793810

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C16H23N3O4/c1-10-7-6-8-11(2)14(10)17-13(20)9-19(4)12(3)15(21)18-16(22)23-5/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,21,22)/p+1/t12-/m1/s1
InChIKeyHMRVMCAQSFRZMJ-GFCCVEGCSA-O
MW322.39 g/mol
LogP0.03
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8793810) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8793810
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C16H23N3O4/c1-10-7-6-8-11(2)14(10)17-13(20)9-19(4)12(3)15(21)18-16(22)23-5/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,21,22)/p+1/t12-/m1/s1
InChIKeyHMRVMCAQSFRZMJ-GFCCVEGCSA-O
XLogP0.03
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551035
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
CID 9347979
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
CID 9347983
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 8793600
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8555304
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8019247
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium (CID 8793810) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium is COC(=O)NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is HMRVMCAQSFRZMJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-10-7-6-8-11(2)14(10)17-13(20)9-19(4)12(3)15(21)18-16(22)23-5/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,21,22)/p+1/t12-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 322.39 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8793810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).