2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid

C19H21N3O6 — CID 54556550

IUPAC2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
SMILESCc1cc(OCC(=O)O)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)cc1C
InChIInChI=1S/C19H21N3O6/c1-10-7-14(15(8-11(10)2)28-9-16(23)24)17(19(25)26)21-13-5-3-12(4-6-13)18(20)22-27/h3-8,17,21,27H,9H2,1-2H3,(H2,20,22)(H,23,24)(H,25,26)
InChIKeyZNOFRSRXJAREGW-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.10
Rot. Bonds8

About 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid

2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid (PubChem CID 54556550) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
PubChem CID54556550
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
SMILESCc1cc(OCC(=O)O)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)cc1C
InChIInChI=1S/C19H21N3O6/c1-10-7-14(15(8-11(10)2)28-9-16(23)24)17(19(25)26)21-13-5-3-12(4-6-13)18(20)22-27/h3-8,17,21,27H,9H2,1-2H3,(H2,20,22)(H,23,24)(H,25,26)
InChIKeyZNOFRSRXJAREGW-UHFFFAOYSA-N
XLogP2.10
TPSA154.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039432
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54381837
2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
CID 87905146

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid (CID 54556550) is 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid is Cc1cc(OCC(=O)O)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)O)cc1C.
What is the InChIKey of 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
The InChIKey is ZNOFRSRXJAREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-10-7-14(15(8-11(10)2)28-9-16(23)24)17(19(25)26)21-13-5-3-12(4-6-13)18(20)22-27/h3-8,17,21,27H,9H2,1-2H3,(H2,20,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid?
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid has a molecular weight of 387.39 g/mol, XLogP of 2.10, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid is sourced from PubChem (CID 54556550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).