3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid

C19H23N3O5S — CID 54220669

IUPAC3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCN(CCC(=O)O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-28(25,26)22(11-10-18(23)24)12-13-27-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(20)21/h2-9H,10-13H2,1H3,(H3,20,21)(H,23,24)
InChIKeyQCJDCVJCBDGSLL-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.75
Rot. Bonds10

About 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid

3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid (PubChem CID 54220669) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
PubChem CID54220669
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCN(CCC(=O)O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-28(25,26)22(11-10-18(23)24)12-13-27-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(20)21/h2-9H,10-13H2,1H3,(H3,20,21)(H,23,24)
InChIKeyQCJDCVJCBDGSLL-UHFFFAOYSA-N
XLogP1.75
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
CID 122548111
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-(2-tert-butylsulfonylethoxy)benzenecarboximidamide
CID 106725471
4-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarboximidamide
CID 61377522
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid (CID 54220669) is 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(OCCN(CCC(=O)O)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid?
The InChIKey is QCJDCVJCBDGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-28(25,26)22(11-10-18(23)24)12-13-27-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(20)21/h2-9H,10-13H2,1H3,(H3,20,21)(H,23,24).
What are the key properties of 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid?
3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid has a molecular weight of 405.48 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid is sourced from PubChem (CID 54220669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).