ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C33H36N2O5S — CID 71615190

IUPACethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@](Cc1ccccc1)(NCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C33H36N2O5S/c1-4-40-32(36)33(23-26-11-7-5-8-12-26,34-24-27-13-9-6-10-14-27)31(28-17-19-29(39-3)20-18-28)35-41(37,38)30-21-15-25(2)16-22-30/h5-22,31,34-35H,4,23-24H2,1-3H3/t31-,33-/m1/s1
InChIKeyZSIZIOZRQRERHE-ZQWAWDFXSA-N
MW572.73 g/mol
LogP5.36
Rot. Bonds13

About ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 71615190) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID71615190
Molecular FormulaC33H36N2O5S
Molecular Weight572.73 g/mol
Exact Mass572.23
IUPAC Nameethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@](Cc1ccccc1)(NCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C33H36N2O5S/c1-4-40-32(36)33(23-26-11-7-5-8-12-26,34-24-27-13-9-6-10-14-27)31(28-17-19-29(39-3)20-18-28)35-41(37,38)30-21-15-25(2)16-22-30/h5-22,31,34-35H,4,23-24H2,1-3H3/t31-,33-/m1/s1
InChIKeyZSIZIOZRQRERHE-ZQWAWDFXSA-N
XLogP5.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 78134123
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 71615190) is ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)[C@](Cc1ccccc1)(NCc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is ZSIZIOZRQRERHE-ZQWAWDFXSA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-4-40-32(36)33(23-26-11-7-5-8-12-26,34-24-27-13-9-6-10-14-27)31(28-17-19-29(39-3)20-18-28)35-41(37,38)30-21-15-25(2)16-22-30/h5-22,31,34-35H,4,23-24H2,1-3H3/t31-,33-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 572.73 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 71615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).