(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid

C8H13N3O2 — CID 126739603

IUPAC(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
SMILES[2H]C([2H])([2H])N[C@@H](Cc1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13)3-6-4-11(2)5-10-6/h4-5,7,9H,3H2,1-2H3,(H,12,13)/t7-/m0/s1/i1D3
InChIKeyGFXWHOFGLXVVHT-LNEZGBMJSA-N
MW186.23 g/mol
LogP-0.36
Rot. Bonds5

About (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid

(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid (PubChem CID 126739603) has the molecular formula C8H13N3O2 and a molecular weight of 186.23 g/mol. Its IUPAC name is (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
PubChem CID126739603
Molecular FormulaC8H13N3O2
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
SMILES[2H]C([2H])([2H])N[C@@H](Cc1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13)3-6-4-11(2)5-10-6/h4-5,7,9H,3H2,1-2H3,(H,12,13)/t7-/m0/s1/i1D3
InChIKeyGFXWHOFGLXVVHT-LNEZGBMJSA-N
XLogP-0.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 125425063
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
CID 90775486
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
2,3-dimethyl-4-(1-methylimidazol-4-yl)butanoic acid
CID 90756906
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 154090472
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
CID 58332246
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096124
(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine
CID 88999055

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid (CID 126739603) is (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid is [2H]C([2H])([2H])N[C@@H](Cc1cn(C)cn1)C(=O)O.
What is the InChIKey of (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid?
The InChIKey is GFXWHOFGLXVVHT-LNEZGBMJSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-9-7(8(12)13)3-6-4-11(2)5-10-6/h4-5,7,9H,3H2,1-2H3,(H,12,13)/t7-/m0/s1/i1D3.
What are the key properties of (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid?
(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid has a molecular weight of 186.23 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid is sourced from PubChem (CID 126739603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).