(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid

C11H18N2O3 — CID 162640869

IUPAC(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
SMILES[2H]C([2H])([2H])n1cncc1C[C@@H](CO)[C@H](CC)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1/i2D3
InChIKeyWJRPDGADPABWOY-LBOBOGRXSA-N
MW229.29 g/mol
LogP0.68
Rot. Bonds7

About (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid

(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid (PubChem CID 162640869) has the molecular formula C11H18N2O3 and a molecular weight of 229.29 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
PubChem CID162640869
Molecular FormulaC11H18N2O3
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
SMILES[2H]C([2H])([2H])n1cncc1C[C@@H](CO)[C@H](CC)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1/i2D3
InChIKeyWJRPDGADPABWOY-LBOBOGRXSA-N
XLogP0.68
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 131864768
CID 131864768
(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171379143
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 170650389
tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
CID 170650396
1-methyl-5-[(2S)-2-methylbutyl]imidazole
CID 89173757
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
1-(3-methylimidazol-4-yl)butan-2-amine
CID 55254956
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid?
The IUPAC name of (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid (CID 162640869) is (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid.
What is the SMILES notation for (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid?
The canonical SMILES for (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid is [2H]C([2H])([2H])n1cncc1C[C@@H](CO)[C@H](CC)C(=O)O.
What is the InChIKey of (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid?
The InChIKey is WJRPDGADPABWOY-LBOBOGRXSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1/i2D3.
What are the key properties of (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid?
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid has a molecular weight of 229.29 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid is sourced from PubChem (CID 162640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).