(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid

C7H11N3O2 — CID 71309270

IUPAC(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
SMILES[2H]C([2H])([2H])n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/i1D3
InChIKeyBRMWTNUJHUMWMS-FYFSCIFKSA-N
MW172.20 g/mol
LogP-0.63
Rot. Bonds4

About (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid (PubChem CID 71309270) has the molecular formula C7H11N3O2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
PubChem CID71309270
Molecular FormulaC7H11N3O2
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
SMILES[2H]C([2H])([2H])n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/i1D3
InChIKeyBRMWTNUJHUMWMS-FYFSCIFKSA-N
XLogP-0.63
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid (CID 71309270) is (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid is [2H]C([2H])([2H])n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid?
The InChIKey is BRMWTNUJHUMWMS-FYFSCIFKSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/i1D3.
What are the key properties of (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid has a molecular weight of 172.20 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 71309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).