2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid

C20H25N3O3S — CID 22039485

IUPAC2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(SCC)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-4-27-17-11-14(7-10-16(17)26-12(2)3)18(20(24)25)23-15-8-5-13(6-9-15)19(21)22/h5-12,18,23H,4H2,1-3H3,(H3,21,22)(H,24,25)
InChIKeyZTFXPSMFELRVIS-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.11
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid

2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid (PubChem CID 22039485) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
PubChem CID22039485
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(SCC)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-4-27-17-11-14(7-10-16(17)26-12(2)3)18(20(24)25)23-15-8-5-13(6-9-15)19(21)22/h5-12,18,23H,4H2,1-3H3,(H3,21,22)(H,24,25)
InChIKeyZTFXPSMFELRVIS-UHFFFAOYSA-N
XLogP4.11
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic 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

2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid (CID 22039485) is 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(SCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid?
The InChIKey is ZTFXPSMFELRVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-27-17-11-14(7-10-16(17)26-12(2)3)18(20(24)25)23-15-8-5-13(6-9-15)19(21)22/h5-12,18,23H,4H2,1-3H3,(H3,21,22)(H,24,25).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 387.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 22039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).