tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate

C22H29NO5S — CID 87296889

IUPACtert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)Cc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-22(2,3)27-21(24)15-19(20(23)14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)28-29(4,25)26/h5-13,19-20H,14-15,23H2,1-4H3
InChIKeyIQYXPSGHUUGVRM-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.41
Rot. Bonds8

About tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate

tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate (PubChem CID 87296889) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
PubChem CID87296889
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Nametert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)Cc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-22(2,3)27-21(24)15-19(20(23)14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)28-29(4,25)26/h5-13,19-20H,14-15,23H2,1-4H3
InChIKeyIQYXPSGHUUGVRM-UHFFFAOYSA-N
XLogP3.41
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.41
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
1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87298200
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate?
The IUPAC name of tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate (CID 87296889) is tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate.
What is the SMILES notation for tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate?
The canonical SMILES for tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate is CC(C)(C)OC(=O)CC(c1ccc(OS(C)(=O)=O)cc1)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate?
The InChIKey is IQYXPSGHUUGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-22(2,3)27-21(24)15-19(20(23)14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)28-29(4,25)26/h5-13,19-20H,14-15,23H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate?
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate has a molecular weight of 419.54 g/mol, XLogP of 3.41, 8 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-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate is sourced from PubChem (CID 87296889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).