(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid

C20H25N3O3S — CID 57054896

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OCCSC)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-13-4-9-17(26-10-11-27-2)16(12-13)18(20(24)25)23-15-7-5-14(6-8-15)19(21)22/h4-9,12,18,23H,3,10-11H2,1-2H3,(H3,21,22)(H,24,25)/t18-/m1/s1
InChIKeyCXLWJJANVRGVCZ-GOSISDBHSA-N
MW387.51 g/mol
LogP3.51
Rot. Bonds10

About (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid (PubChem CID 57054896) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
PubChem CID57054896
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OCCSC)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-13-4-9-17(26-10-11-27-2)16(12-13)18(20(24)25)23-15-7-5-14(6-8-15)19(21)22/h4-9,12,18,23H,3,10-11H2,1-2H3,(H3,21,22)(H,24,25)/t18-/m1/s1
InChIKeyCXLWJJANVRGVCZ-GOSISDBHSA-N
XLogP3.51
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid (CID 57054896) is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OCCSC)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid?
The InChIKey is CXLWJJANVRGVCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-13-4-9-17(26-10-11-27-2)16(12-13)18(20(24)25)23-15-7-5-14(6-8-15)19(21)22/h4-9,12,18,23H,3,10-11H2,1-2H3,(H3,21,22)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid?
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid has a molecular weight of 387.51 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid is sourced from PubChem (CID 57054896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).