ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate

C24H34N2O5S2 — CID 134935461

IUPACethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](CC[S@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H34N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-16,21-22,26H,6,17-18H2,1-5H3/t21-,22-,32+/m0/s1
InChIKeyNNVWNNZLFBMJJR-DRSMIVCTSA-N
MW494.68 g/mol
LogP3.97
Rot. Bonds10

About ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate

ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate (PubChem CID 134935461) has the molecular formula C24H34N2O5S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
PubChem CID134935461
Molecular FormulaC24H34N2O5S2
Molecular Weight494.68 g/mol
Exact Mass494.19
IUPAC Nameethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](CC[S@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H34N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-16,21-22,26H,6,17-18H2,1-5H3/t21-,22-,32+/m0/s1
InChIKeyNNVWNNZLFBMJJR-DRSMIVCTSA-N
XLogP3.97
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
CID 25042439
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
CID 11349548
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)propan-2-ol
CID 25037771
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
(2S,3R)-2-(tert-butylsulfonylamino)-3-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 101053354
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate (CID 134935461) is ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate is CCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](CC[S@](=O)(=NC)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate?
The InChIKey is NNVWNNZLFBMJJR-DRSMIVCTSA-N. The full InChI is InChI=1S/C24H34N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-16,21-22,26H,6,17-18H2,1-5H3/t21-,22-,32+/m0/s1.
What are the key properties of ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate?
ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate has a molecular weight of 494.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate is sourced from PubChem (CID 134935461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).