2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid

C23H27N3O8 — CID 54196556

IUPAC2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid
SMILESCOc1ccc(OCC(=O)O)c(C(Nc2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C23H27N3O8/c1-23(2,3)34-22(31)26-24-12-14-5-7-15(8-6-14)25-20(21(29)30)17-11-16(32-4)9-10-18(17)33-13-19(27)28/h5-12,20,25H,13H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyPMFIYUWCVGJZEM-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.26
Rot. Bonds10

About 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid

2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid (PubChem CID 54196556) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid
PubChem CID54196556
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid
SMILESCOc1ccc(OCC(=O)O)c(C(Nc2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C23H27N3O8/c1-23(2,3)34-22(31)26-24-12-14-5-7-15(8-6-14)25-20(21(29)30)17-11-16(32-4)9-10-18(17)33-13-19(27)28/h5-12,20,25H,13H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyPMFIYUWCVGJZEM-UHFFFAOYSA-N
XLogP3.26
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]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-(2,5-dimethoxyphenyl)-2-(4-methanehydrazonoylanilino)acetic acid
CID 151596409
2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid
CID 54355525
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
2-[4-[(Z)-[[2-(4-methoxyanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 7933088
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67570076
3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid
CID 172983483
2-[2-chloro-4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989860
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
2-[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126327597
2-(4-tert-butyl-2-methylphenoxy)-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 1105092
2-(4-tert-butyl-2-methylphenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5441416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid (CID 54196556) is 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid is COc1ccc(OCC(=O)O)c(C(Nc2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)O)c1.
What is the InChIKey of 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid?
The InChIKey is PMFIYUWCVGJZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-23(2,3)34-22(31)26-24-12-14-5-7-15(8-6-14)25-20(21(29)30)17-11-16(32-4)9-10-18(17)33-13-19(27)28/h5-12,20,25H,13H2,1-4H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid?
2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid has a molecular weight of 473.48 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid is sourced from PubChem (CID 54196556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).