3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid

C20H20N4O4S — CID 19376556

IUPAC3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)O)c3)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-29(27,28)18-10-15(13-2-4-14(5-3-13)20(21)22)6-8-17(18)24-11-16(23-12-24)7-9-19(25)26/h2-6,8,10-12H,7,9H2,1H3,(H3,21,22)(H,25,26)
InChIKeyXIUGHQWJQPHGDX-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.24
Rot. Bonds7

About 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid

3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid (PubChem CID 19376556) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
PubChem CID19376556
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)O)c3)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-29(27,28)18-10-15(13-2-4-14(5-3-13)20(21)22)6-8-17(18)24-11-16(23-12-24)7-9-19(25)26/h2-6,8,10-12H,7,9H2,1H3,(H3,21,22)(H,25,26)
InChIKeyXIUGHQWJQPHGDX-UHFFFAOYSA-N
XLogP2.24
TPSA139.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376380
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
CID 19376573
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
CID 19376443
2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376417
3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
CID 19376448
3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
CID 54220669
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
CID 22098544
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid (CID 19376556) is 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)O)c3)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid?
The InChIKey is XIUGHQWJQPHGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-29(27,28)18-10-15(13-2-4-14(5-3-13)20(21)22)6-8-17(18)24-11-16(23-12-24)7-9-19(25)26/h2-6,8,10-12H,7,9H2,1H3,(H3,21,22)(H,25,26).
What are the key properties of 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid?
3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 19376556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).