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

C10H16N3O3+ — CID 134159786

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1cnc[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+1/t9-/m0/s1
InChIKeyJPWIPIHZQZQXRJ-VIFPVBQESA-O
MW226.26 g/mol
LogP-1.68
Rot. Bonds4

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

(2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid (PubChem CID 134159786) has the molecular formula C10H16N3O3+ and a molecular weight of 226.26 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
PubChem CID134159786
Molecular FormulaC10H16N3O3+
Molecular Weight226.26 g/mol
Exact Mass226.12
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1cnc[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+1/t9-/m0/s1
InChIKeyJPWIPIHZQZQXRJ-VIFPVBQESA-O
XLogP-1.68
TPSA79.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid (CID 134159786) is (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)[NH+]1CCOCC1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
The InChIKey is JPWIPIHZQZQXRJ-VIFPVBQESA-O. 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+1/t9-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid has a molecular weight of 226.26 g/mol, XLogP of -1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid is sourced from PubChem (CID 134159786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).