4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate

C22H27NO7S — CID 87298007

IUPAC4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
SMILESCC(C)(C)OC(=O)C(N)C(C(=O)OCc1ccccc1)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)19(23)18(20(24)28-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)30-31(4,26)27/h5-13,18-19H,14,23H2,1-4H3
InChIKeyWFOUYLQMOFOPSQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.52
Rot. Bonds8

About 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate

4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate (PubChem CID 87298007) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
PubChem CID87298007
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
SMILESCC(C)(C)OC(=O)C(N)C(C(=O)OCc1ccccc1)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)19(23)18(20(24)28-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)30-31(4,26)27/h5-13,18-19H,14,23H2,1-4H3
InChIKeyWFOUYLQMOFOPSQ-UHFFFAOYSA-N
XLogP2.52
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
CID 25032930
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate (CID 87298007) is 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate is CC(C)(C)OC(=O)C(N)C(C(=O)OCc1ccccc1)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate?
The InChIKey is WFOUYLQMOFOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(2,3)29-21(25)19(23)18(20(24)28-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)30-31(4,26)27/h5-13,18-19H,14,23H2,1-4H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate?
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate has a molecular weight of 449.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate is sourced from PubChem (CID 87298007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).