ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate

C26H27NO7S — CID 87296983

IUPACethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27NO7S/c1-3-32-25(28)24(17-27-26(29)33-18-20-8-5-4-6-9-20)21-10-7-11-22(16-21)34-35(30,31)23-14-12-19(2)13-15-23/h4-16,24H,3,17-18H2,1-2H3,(H,27,29)
InChIKeyQDLBBZOOHZRQDU-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.34
Rot. Bonds10

About ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate

ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 87296983) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID87296983
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Nameethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27NO7S/c1-3-32-25(28)24(17-27-26(29)33-18-20-8-5-4-6-9-20)21-10-7-11-22(16-21)34-35(30,31)23-14-12-19(2)13-15-23/h4-16,24H,3,17-18H2,1-2H3,(H,27,29)
InChIKeyQDLBBZOOHZRQDU-UHFFFAOYSA-N
XLogP4.34
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.34
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

benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate (CID 87296983) is ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(CNC(=O)OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QDLBBZOOHZRQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-3-32-25(28)24(17-27-26(29)33-18-20-8-5-4-6-9-20)21-10-7-11-22(16-21)34-35(30,31)23-14-12-19(2)13-15-23/h4-16,24H,3,17-18H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate?
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 497.57 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87296983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).