methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C25H27NO5S — CID 87297994

IUPACmethyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-19-8-14-24(15-9-19)32(28,29)31-23-12-10-20(11-13-23)16-22(25(27)30-2)18-26-17-21-6-4-3-5-7-21/h3-15,22,26H,16-18H2,1-2H3
InChIKeyLTUQOOCMLQMMAF-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.88
Rot. Bonds10

About methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87297994) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87297994
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-19-8-14-24(15-9-19)32(28,29)31-23-12-10-20(11-13-23)16-22(25(27)30-2)18-26-17-21-6-4-3-5-7-21/h3-15,22,26H,16-18H2,1-2H3
InChIKeyLTUQOOCMLQMMAF-UHFFFAOYSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate 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

methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87297994) is methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is COC(=O)C(CNCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is LTUQOOCMLQMMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-19-8-14-24(15-9-19)32(28,29)31-23-12-10-20(11-13-23)16-22(25(27)30-2)18-26-17-21-6-4-3-5-7-21/h3-15,22,26H,16-18H2,1-2H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 453.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87297994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).