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

C21H27NO5S — CID 87296559

IUPACtert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(N)CC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15-5-11-19(12-6-15)28(24,25)27-18-9-7-16(8-10-18)13-17(22)14-20(23)26-21(2,3)4/h5-12,17H,13-14,22H2,1-4H3
InChIKeyFOEQHLBIJIPQML-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.36
Rot. Bonds7

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

tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate (PubChem CID 87296559) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
PubChem CID87296559
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(N)CC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15-5-11-19(12-6-15)28(24,25)27-18-9-7-16(8-10-18)13-17(22)14-20(23)26-21(2,3)4/h5-12,17H,13-14,22H2,1-4H3
InChIKeyFOEQHLBIJIPQML-UHFFFAOYSA-N
XLogP3.36
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.36
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

ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The IUPAC name of tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate (CID 87296559) is tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The canonical SMILES for tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate is Cc1ccc(S(=O)(=O)Oc2ccc(CC(N)CC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The InChIKey is FOEQHLBIJIPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-15-5-11-19(12-6-15)28(24,25)27-18-9-7-16(8-10-18)13-17(22)14-20(23)26-21(2,3)4/h5-12,17H,13-14,22H2,1-4H3.
What are the key properties of tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate has a molecular weight of 405.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate is sourced from PubChem (CID 87296559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).