2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid

C18H18BrN3O7 — CID 22039432

IUPAC2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCOc1cc(Br)cc(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)c1OCC(=O)O
InChIInChI=1S/C18H18BrN3O7/c1-28-13-7-10(19)6-12(16(13)29-8-14(23)24)15(18(25)26)21-11-4-2-9(3-5-11)17(20)22-27/h2-7,15,21,27H,8H2,1H3,(H2,20,22)(H,23,24)(H,25,26)
InChIKeyQLCHQHYUTOGORF-UHFFFAOYSA-N
MW468.26 g/mol
LogP2.25
Rot. Bonds9

About 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid

2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid (PubChem CID 22039432) has the molecular formula C18H18BrN3O7 and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
PubChem CID22039432
Molecular FormulaC18H18BrN3O7
Molecular Weight468.26 g/mol
Exact Mass467.03
IUPAC Name2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCOc1cc(Br)cc(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)c1OCC(=O)O
InChIInChI=1S/C18H18BrN3O7/c1-28-13-7-10(19)6-12(16(13)29-8-14(23)24)15(18(25)26)21-11-4-2-9(3-5-11)17(20)22-27/h2-7,15,21,27H,8H2,1H3,(H2,20,22)(H,23,24)(H,25,26)
InChIKeyQLCHQHYUTOGORF-UHFFFAOYSA-N
XLogP2.25
TPSA163.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(5-bromo-2-ethoxy-3-methoxyphenoxy)acetic acid
CID 121210363
(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
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-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The IUPAC name of 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid (CID 22039432) is 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid is COc1cc(Br)cc(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)c1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The InChIKey is QLCHQHYUTOGORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O7/c1-28-13-7-10(19)6-12(16(13)29-8-14(23)24)15(18(25)26)21-11-4-2-9(3-5-11)17(20)22-27/h2-7,15,21,27H,8H2,1H3,(H2,20,22)(H,23,24)(H,25,26).
What are the key properties of 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid has a molecular weight of 468.26 g/mol, XLogP of 2.25, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(carboxymethoxy)-3-methoxyphenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid is sourced from PubChem (CID 22039432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).