tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate

C28H33NO5S — CID 87297420

IUPACtert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1
InChIInChI=1S/C28H33NO5S/c1-20-13-15-24(16-14-20)35(31,32)34-23-12-8-11-22(18-23)25(19-27(30)33-28(2,3)4)26(29)17-21-9-6-5-7-10-21/h5-16,18,25-26H,17,19,29H2,1-4H3
InChIKeyRKOQSDBDCFEAOQ-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.15
Rot. Bonds9

About tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate

tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate (PubChem CID 87297420) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
PubChem CID87297420
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1
InChIInChI=1S/C28H33NO5S/c1-20-13-15-24(16-14-20)35(31,32)34-23-12-8-11-22(18-23)25(19-27(30)33-28(2,3)4)26(29)17-21-9-6-5-7-10-21/h5-16,18,25-26H,17,19,29H2,1-4H3
InChIKeyRKOQSDBDCFEAOQ-UHFFFAOYSA-N
XLogP5.15
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.15
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

1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate?
The IUPAC name of tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate (CID 87297420) is tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate.
What is the SMILES notation for tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate?
The canonical SMILES for tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate is Cc1ccc(S(=O)(=O)Oc2cccc(C(CC(=O)OC(C)(C)C)C(N)Cc3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate?
The InChIKey is RKOQSDBDCFEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-20-13-15-24(16-14-20)35(31,32)34-23-12-8-11-22(18-23)25(19-27(30)33-28(2,3)4)26(29)17-21-9-6-5-7-10-21/h5-16,18,25-26H,17,19,29H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate?
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate has a molecular weight of 495.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate is sourced from PubChem (CID 87297420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).