2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C13H13N3O5S — CID 89326469

IUPAC2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13N3O5S/c17-7-9-3-1-2-4-12(9)22(20,21)16-11(13(18)19)5-10-6-14-8-15-10/h1-4,6-8,11,16H,5H2,(H,14,15)(H,18,19)
InChIKeyCCGYGYNHIXMDFF-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.20
Rot. Bonds7

About 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 89326469) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID89326469
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13N3O5S/c17-7-9-3-1-2-4-12(9)22(20,21)16-11(13(18)19)5-10-6-14-8-15-10/h1-4,6-8,11,16H,5H2,(H,14,15)(H,18,19)
InChIKeyCCGYGYNHIXMDFF-UHFFFAOYSA-N
XLogP0.20
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
CID 55010076
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
CID 63856584
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106265324
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 154742446
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869448
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 89326469) is 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=Cc1ccccc1S(=O)(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is CCGYGYNHIXMDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c17-7-9-3-1-2-4-12(9)22(20,21)16-11(13(18)19)5-10-6-14-8-15-10/h1-4,6-8,11,16H,5H2,(H,14,15)(H,18,19).
What are the key properties of 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 323.33 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 89326469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).