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

C26H29NO5S — CID 87297249

IUPACtert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(N)Cc1ccccc1
InChIInChI=1S/C26H29NO5S/c1-26(2,3)31-25(28)24(23(27)18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)32-33(29,30)22-12-8-5-9-13-22/h4-17,23-24H,18,27H2,1-3H3
InChIKeyKXDYXQCYEMICIA-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.45
Rot. Bonds8

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

tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate (PubChem CID 87297249) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
PubChem CID87297249
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(N)Cc1ccccc1
InChIInChI=1S/C26H29NO5S/c1-26(2,3)31-25(28)24(23(27)18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)32-33(29,30)22-12-8-5-9-13-22/h4-17,23-24H,18,27H2,1-3H3
InChIKeyKXDYXQCYEMICIA-UHFFFAOYSA-N
XLogP4.45
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.45
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
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The IUPAC name of tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate (CID 87297249) is tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The canonical SMILES for tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate is CC(C)(C)OC(=O)C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
The InChIKey is KXDYXQCYEMICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-26(2,3)31-25(28)24(23(27)18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)32-33(29,30)22-12-8-5-9-13-22/h4-17,23-24H,18,27H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate?
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate has a molecular weight of 467.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate is sourced from PubChem (CID 87297249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).