[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C21H26N2O9S — CID 55927809

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O9S/c1-13(23-33(26,27)16-8-6-15(28-2)7-9-16)21(25)32-12-19(24)22-14-10-17(29-3)20(31-5)18(11-14)30-4/h6-11,13,23H,12H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyPNJCAGIXXXPPSQ-ZDUSSCGKSA-N
MW482.51 g/mol
LogP1.57
Rot. Bonds11

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55927809) has the molecular formula C21H26N2O9S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55927809
Molecular FormulaC21H26N2O9S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O9S/c1-13(23-33(26,27)16-8-6-15(28-2)7-9-16)21(25)32-12-19(24)22-14-10-17(29-3)20(31-5)18(11-14)30-4/h6-11,13,23H,12H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyPNJCAGIXXXPPSQ-ZDUSSCGKSA-N
XLogP1.57
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
CID 55936776
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936393
N-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3918637
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55927809) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is PNJCAGIXXXPPSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N2O9S/c1-13(23-33(26,27)16-8-6-15(28-2)7-9-16)21(25)32-12-19(24)22-14-10-17(29-3)20(31-5)18(11-14)30-4/h6-11,13,23H,12H2,1-5H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 482.51 g/mol, XLogP of 1.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).