methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate

C16H29N3O6 — CID 54451233

IUPACmethyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(C)(CC(OC)OC)c1cn(C)cn1.COC(=O)[C@@H](C)N
InChIInChI=1S/C12H20N2O4.C4H9NO2/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9;1-3(5)4(6)7-2/h7-8,10H,6H2,1-5H3;3H,5H2,1-2H3/t;3-/m.1/s1
InChIKeyWVCUUMNXCOHAIP-ZYRQIYSTSA-N
MW359.42 g/mol
LogP0.37
Rot. Bonds7

About methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate

methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate (PubChem CID 54451233) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
PubChem CID54451233
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Namemethyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(C)(CC(OC)OC)c1cn(C)cn1.COC(=O)[C@@H](C)N
InChIInChI=1S/C12H20N2O4.C4H9NO2/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9;1-3(5)4(6)7-2/h7-8,10H,6H2,1-5H3;3H,5H2,1-2H3/t;3-/m.1/s1
InChIKeyWVCUUMNXCOHAIP-ZYRQIYSTSA-N
XLogP0.37
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
CID 21348100
Methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
CID 21348101
methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate
CID 142107976
4-(1-methyl-1H-imidazol-4-yl)oxane-4-carboxylic acid
CID 96775420
4-(1-methyl-1H-imidazol-5-yl)oxane-4-carboxylic acid
CID 96775421
methyl 2-amino-3-methyl-3-(1-methyl-1H-imidazol-5-yl)butanoate
CID 165734883
methyl 2-amino-3-(1-ethyl-1H-imidazol-5-yl)-3-methylbutanoate
CID 165753531
methyl 2-amino-3-methyl-3-(1-methyl-1H-imidazol-4-yl)butanoate
CID 165828265
4-(1-ethyl-1H-imidazol-5-yl)oxane-4-carboxylic acid
CID 165844244

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The IUPAC name of methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate (CID 54451233) is methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate.
What is the SMILES notation for methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The canonical SMILES for methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate is COC(=O)C(C)(CC(OC)OC)c1cn(C)cn1.COC(=O)[C@@H](C)N.
What is the InChIKey of methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The InChIKey is WVCUUMNXCOHAIP-ZYRQIYSTSA-N. The full InChI is InChI=1S/C12H20N2O4.C4H9NO2/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9;1-3(5)4(6)7-2/h7-8,10H,6H2,1-5H3;3H,5H2,1-2H3/t;3-/m.1/s1.
What are the key properties of methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate has a molecular weight of 359.42 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 54451233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).