(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate

C7H11N3O2 — CID 6971273

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate
SMILESC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyCYZKJBZEIFWZSR-LURJTMIESA-N
MW169.18 g/mol
LogP-2.74
Rot. Bonds4

About (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate

(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate (PubChem CID 6971273) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate
PubChem CID6971273
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate
SMILESC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyCYZKJBZEIFWZSR-LURJTMIESA-N
XLogP-2.74
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-2.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate (CID 6971273) is (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate is C[NH2+][C@@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate?
The InChIKey is CYZKJBZEIFWZSR-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate?
(2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate has a molecular weight of 169.18 g/mol, XLogP of -2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate is sourced from PubChem (CID 6971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).