propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate

C26H27NO7S — CID 23034510

IUPACpropan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OCc3ccccc3)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H27NO7S/c1-18(2)33-25(28)24(27-26(29)32-17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)34-35(30,31)23-15-9-19(3)10-16-23/h4-16,18,24H,17H2,1-3H3,(H,27,29)
InChIKeyIKCHTMMSLQIMHH-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.68
Rot. Bonds9

About propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate

propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 23034510) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
PubChem CID23034510
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Namepropan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OCc3ccccc3)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H27NO7S/c1-18(2)33-25(28)24(27-26(29)32-17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)34-35(30,31)23-15-9-19(3)10-16-23/h4-16,18,24H,17H2,1-3H3,(H,27,29)
InChIKeyIKCHTMMSLQIMHH-UHFFFAOYSA-N
XLogP4.68
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.68
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

methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate (CID 23034510) is propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate is Cc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OCc3ccccc3)C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is IKCHTMMSLQIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-18(2)33-25(28)24(27-26(29)32-17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)34-35(30,31)23-15-9-19(3)10-16-23/h4-16,18,24H,17H2,1-3H3,(H,27,29).
What are the key properties of propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 497.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 23034510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).