(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid

C10H17N3O3+2 — CID 137349215

IUPAC(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCOCC1
InChIInChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
InChIKeyJPWIPIHZQZQXRJ-VIFPVBQESA-P
MW227.26 g/mol
LogP-2.26
Rot. Bonds4

About (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid

(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid (PubChem CID 137349215) has the molecular formula C10H17N3O3+2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
PubChem CID137349215
Molecular FormulaC10H17N3O3+2
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCOCC1
InChIInChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
InChIKeyJPWIPIHZQZQXRJ-VIFPVBQESA-P
XLogP-2.26
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid (CID 137349215) is (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid is O=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCOCC1.
What is the InChIKey of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The InChIKey is JPWIPIHZQZQXRJ-VIFPVBQESA-P. The full InChI is InChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid has a molecular weight of 227.26 g/mol, XLogP of -2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid is sourced from PubChem (CID 137349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).