2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid

C19H21N3O5 — CID 22039677

IUPAC2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCC(=O)O)cc1
InChIInChI=1S/C19H21N3O5/c1-2-11-3-8-15(27-10-16(23)24)14(9-11)17(19(25)26)22-13-6-4-12(5-7-13)18(20)21/h3-9,17,22H,2,10H2,1H3,(H3,20,21)(H,23,24)(H,25,26)
InChIKeyRYYSPKAEFFCANK-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.23
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid (PubChem CID 22039677) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
PubChem CID22039677
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCC(=O)O)cc1
InChIInChI=1S/C19H21N3O5/c1-2-11-3-8-15(27-10-16(23)24)14(9-11)17(19(25)26)22-13-6-4-12(5-7-13)18(20)21/h3-9,17,22H,2,10H2,1H3,(H3,20,21)(H,23,24)(H,25,26)
InChIKeyRYYSPKAEFFCANK-UHFFFAOYSA-N
XLogP2.23
TPSA145.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.23
H-Bond Donors ≤ 55
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

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
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-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid (CID 22039677) is 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid?
The InChIKey is RYYSPKAEFFCANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-2-11-3-8-15(27-10-16(23)24)14(9-11)17(19(25)26)22-13-6-4-12(5-7-13)18(20)21/h3-9,17,22H,2,10H2,1H3,(H3,20,21)(H,23,24)(H,25,26).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid is sourced from PubChem (CID 22039677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).