2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate

C9H15N3O2 — CID 139025365

IUPAC2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C(Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/i1D3
InChIKeyGPPYTCRVKHULJH-FIBGUPNXSA-N
MW200.26 g/mol
LogP-1.22
Rot. Bonds5

About 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate

2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 139025365) has the molecular formula C9H15N3O2 and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
PubChem CID139025365
Molecular FormulaC9H15N3O2
Molecular Weight200.26 g/mol
Exact Mass200.14
IUPAC Name2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C(Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/i1D3
InChIKeyGPPYTCRVKHULJH-FIBGUPNXSA-N
XLogP-1.22
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-azanidyl-3-(1H-imidazol-5-yl)propanoate;iridium(3+);tris(trimethylphosphanium);chloride
CID 6334526
bis(2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 3047336
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 68767985
potassium (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 70188416
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
[1,1-dihydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-trimethylazanium
CID 140599544
disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate
CID 172697664
3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
CID 3502698
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate (CID 139025365) is 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate is [2H]C([2H])([2H])[N+](C)(C)C(Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is GPPYTCRVKHULJH-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/i1D3.
What are the key properties of 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate?
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 200.26 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 139025365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).