4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

C26H28N2O7S — CID 91024705

IUPAC4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCNN(C=O)c1ccc(OC)c(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O7S/c1-27-28(18-29)22-8-13-25(34-2)20(14-22)16-35-23-9-11-24(12-10-23)36(32,33)17-21(15-26(30)31)19-6-4-3-5-7-19/h3-14,18,21,27H,15-17H2,1-2H3,(H,30,31)
InChIKeyLSZDGUOSLNBMFX-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.40
Rot. Bonds13

About 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (PubChem CID 91024705) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
PubChem CID91024705
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Name4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCNN(C=O)c1ccc(OC)c(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O7S/c1-27-28(18-29)22-8-13-25(34-2)20(14-22)16-35-23-9-11-24(12-10-23)36(32,33)17-21(15-26(30)31)19-6-4-3-5-7-19/h3-14,18,21,27H,15-17H2,1-2H3,(H,30,31)
InChIKeyLSZDGUOSLNBMFX-UHFFFAOYSA-N
XLogP3.40
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic 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

(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
4-methoxy-3-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)benzamide
CID 133150012
4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 10152585
N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide
CID 110607851
4-methoxy-3-(phenoxymethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 133149991
methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
CID 91507178
4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 70008677
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94864421
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(1-phenylpropyl)acetamide
CID 53280344
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (CID 91024705) is 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is CNN(C=O)c1ccc(OC)c(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The InChIKey is LSZDGUOSLNBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-27-28(18-29)22-8-13-25(34-2)20(14-22)16-35-23-9-11-24(12-10-23)36(32,33)17-21(15-26(30)31)19-6-4-3-5-7-19/h3-14,18,21,27H,15-17H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid has a molecular weight of 512.58 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 91024705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).