benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C23H28N2O5S — CID 15385777

IUPACbenzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-2-31(28,29)24-20(16-18-10-5-3-6-11-18)22(26)25-15-9-14-21(25)23(27)30-17-19-12-7-4-8-13-19/h3-8,10-13,20-21,24H,2,9,14-17H2,1H3/t20-,21+/m1/s1
InChIKeyKGVCPDRMTNYNPL-RTWAWAEBSA-N
MW444.55 g/mol
LogP2.27
Rot. Bonds9

About benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 15385777) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID15385777
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namebenzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-2-31(28,29)24-20(16-18-10-5-3-6-11-18)22(26)25-15-9-14-21(25)23(27)30-17-19-12-7-4-8-13-19/h3-8,10-13,20-21,24H,2,9,14-17H2,1H3/t20-,21+/m1/s1
InChIKeyKGVCPDRMTNYNPL-RTWAWAEBSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
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CID 141451929
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CID 54038054
benzyl (2S)-1-[(2R)-3-hydroxy-2-(2-trimethylsilylethylsulfonylamino)propanoyl]piperidine-2-carboxylate
CID 11762453
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 14858848
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 15385777) is benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KGVCPDRMTNYNPL-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-2-31(28,29)24-20(16-18-10-5-3-6-11-18)22(26)25-15-9-14-21(25)23(27)30-17-19-12-7-4-8-13-19/h3-8,10-13,20-21,24H,2,9,14-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15385777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).