methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate

C23H23NO5S — CID 87296862

IUPACmethyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
SMILESCOC(=O)C(c1cccc(OS(=O)(=O)c2ccccc2)c1)C(N)Cc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-28-23(25)22(21(24)15-17-9-4-2-5-10-17)18-11-8-12-19(16-18)29-30(26,27)20-13-6-3-7-14-20/h2-14,16,21-22H,15,24H2,1H3
InChIKeyUMSRPXQDJRAMHH-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.28
Rot. Bonds8

About methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate

methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate (PubChem CID 87296862) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
PubChem CID87296862
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
SMILESCOC(=O)C(c1cccc(OS(=O)(=O)c2ccccc2)c1)C(N)Cc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-28-23(25)22(21(24)15-17-9-4-2-5-10-17)18-11-8-12-19(16-18)29-30(26,27)20-13-6-3-7-14-20/h2-14,16,21-22H,15,24H2,1H3
InChIKeyUMSRPXQDJRAMHH-UHFFFAOYSA-N
XLogP3.28
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
CID 87298097
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The IUPAC name of methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate (CID 87296862) is methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate.
What is the SMILES notation for methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The canonical SMILES for methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate is COC(=O)C(c1cccc(OS(=O)(=O)c2ccccc2)c1)C(N)Cc1ccccc1.
What is the InChIKey of methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The InChIKey is UMSRPXQDJRAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-28-23(25)22(21(24)15-17-9-4-2-5-10-17)18-11-8-12-19(16-18)29-30(26,27)20-13-6-3-7-14-20/h2-14,16,21-22H,15,24H2,1H3.
What are the key properties of methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate has a molecular weight of 425.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate is sourced from PubChem (CID 87296862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).