[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium

C8H14N3O2+ — CID 7015307

IUPAC[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)/p+1/t7-/m0/s1
InChIKeyACHWEOLUTJAHLV-ZETCQYMHSA-O
MW184.22 g/mol
LogP-0.87
Rot. Bonds4

About [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium

[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium (PubChem CID 7015307) has the molecular formula C8H14N3O2+ and a molecular weight of 184.22 g/mol. Its IUPAC name is [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
PubChem CID7015307
Molecular FormulaC8H14N3O2+
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)/p+1/t7-/m0/s1
InChIKeyACHWEOLUTJAHLV-ZETCQYMHSA-O
XLogP-0.87
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium (CID 7015307) is [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium is CCOC(=O)[C@@H]([NH3+])Cc1cnc[nH]1.
What is the InChIKey of [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is ACHWEOLUTJAHLV-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium?
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 184.22 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7015307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).