ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C23H26N2O6S — CID 18714221

IUPACethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(28)19(15-17-7-5-4-6-8-17)24-22(27)20-13-14-21(26)25(20)32(29,30)18-11-9-16(2)10-12-18/h4-12,19-20H,3,13-15H2,1-2H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyXUZTWNRVPLEGHV-PMACEKPBSA-N
MW458.54 g/mol
LogP1.97
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 18714221) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID18714221
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(28)19(15-17-7-5-4-6-8-17)24-22(27)20-13-14-21(26)25(20)32(29,30)18-11-9-16(2)10-12-18/h4-12,19-20H,3,13-15H2,1-2H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyXUZTWNRVPLEGHV-PMACEKPBSA-N
XLogP1.97
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 18714221) is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is XUZTWNRVPLEGHV-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-31-23(28)19(15-17-7-5-4-6-8-17)24-22(27)20-13-14-21(26)25(20)32(29,30)18-11-9-16(2)10-12-18/h4-12,19-20H,3,13-15H2,1-2H3,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 458.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18714221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).