3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid

C9H15N3O5S — CID 55010076

IUPAC3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
SMILESCOCCS(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O5S/c1-17-2-3-18(15,16)12-8(9(13)14)4-7-5-10-6-11-7/h5-6,8,12H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyXMTGIBJSWRSNTH-UHFFFAOYSA-N
MW277.30 g/mol
LogP-1.03
Rot. Bonds8

About 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid (PubChem CID 55010076) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
PubChem CID55010076
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
SMILESCOCCS(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O5S/c1-17-2-3-18(15,16)12-8(9(13)14)4-7-5-10-6-11-7/h5-6,8,12H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyXMTGIBJSWRSNTH-UHFFFAOYSA-N
XLogP-1.03
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid with MolForge

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Related Compounds

(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
CID 63856584
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 107876630
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895085
methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011823
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418
CID 162305209
CID 162305209
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011824

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid (CID 55010076) is 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid is COCCS(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid?
The InChIKey is XMTGIBJSWRSNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-17-2-3-18(15,16)12-8(9(13)14)4-7-5-10-6-11-7/h5-6,8,12H,2-4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid has a molecular weight of 277.30 g/mol, XLogP of -1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid is sourced from PubChem (CID 55010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).