benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H27NO7S — CID 2818119

IUPACbenzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO7S/c1-16-10-12-18(13-11-16)31(26,27)29-15-19(23-21(25)30-22(2,3)4)20(24)28-14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,23,25)
InChIKeyITSLINPVUWRCFB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.34
Rot. Bonds8

About benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 2818119) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID2818119
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Namebenzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO7S/c1-16-10-12-18(13-11-16)31(26,27)29-15-19(23-21(25)30-22(2,3)4)20(24)28-14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,23,25)
InChIKeyITSLINPVUWRCFB-UHFFFAOYSA-N
XLogP3.34
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Glycylglycine benzyl ester p-toluenesulfonate
CID 337780
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(tosyloxy)propanoate
CID 7009424
O-Benzyl-L-alanine toluene-p-sulphonate
CID 3084877
O-benzyl-L-valine toluene-p-sulphonate
CID 11567066
l-Alanine, N-benzyloxycarbonyl-, benzyl ester
CID 9966575
D-Serine benzyl ester benzenesulfonate
CID 13191982
Boc-D-Ser(Tos)-O-Bzl
CID 15728413
2-(4-Methylphenyl)sulfonylethyl 2-(phenylmethoxycarbonylamino)acetate
CID 277810
benzyl N-[(1S)-3-[[3-(dimethylamino)-3-oxo-propyl]-(p-tolylsulfonyl)amino]-1-methyl-2-oxo-propyl]carbamate
CID 3009983
2-Tert-butoxycarbonylamino-3-(toluene-4-sulfonyloxy)-propionic acid methyl ester
CID 2818162
2-(Phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
CID 5205324
Methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
CID 562227

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 2818119) is benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ITSLINPVUWRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-16-10-12-18(13-11-16)31(26,27)29-15-19(23-21(25)30-22(2,3)4)20(24)28-14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,23,25).
What are the key properties of benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 449.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 2818119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).