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

C22H27NO7S — CID 15728412

IUPACbenzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](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)/t19-/m0/s1
InChIKeyITSLINPVUWRCFB-IBGZPJMESA-N
MW449.53 g/mol
LogP3.34
Rot. Bonds8

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

benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 15728412) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID15728412
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Namebenzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](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)/t19-/m0/s1
InChIKeyITSLINPVUWRCFB-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 15728412) is benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ITSLINPVUWRCFB-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-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 (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 15728412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).