tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate

C27H31NO5S — CID 87298306

IUPACtert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H31NO5S/c1-19-13-15-23(16-14-19)34(30,31)33-22-12-8-11-21(18-22)25(26(29)32-27(2,3)4)24(28)17-20-9-6-5-7-10-20/h5-16,18,24-25H,17,28H2,1-4H3
InChIKeyZYMFSQCXQGFHIS-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate

tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (PubChem CID 87298306) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
PubChem CID87298306
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H31NO5S/c1-19-13-15-23(16-14-19)34(30,31)33-22-12-8-11-21(18-22)25(26(29)32-27(2,3)4)24(28)17-20-9-6-5-7-10-20/h5-16,18,24-25H,17,28H2,1-4H3
InChIKeyZYMFSQCXQGFHIS-UHFFFAOYSA-N
XLogP4.76
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.76
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 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
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
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The IUPAC name of tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (CID 87298306) is tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The canonical SMILES for tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is Cc1ccc(S(=O)(=O)Oc2cccc(C(C(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The InChIKey is ZYMFSQCXQGFHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-19-13-15-23(16-14-19)34(30,31)33-22-12-8-11-21(18-22)25(26(29)32-27(2,3)4)24(28)17-20-9-6-5-7-10-20/h5-16,18,24-25H,17,28H2,1-4H3.
What are the key properties of tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate has a molecular weight of 481.61 g/mol, XLogP of 4.76, 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-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is sourced from PubChem (CID 87298306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).