ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate

C22H29NO3S — CID 102507934

IUPACethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)[C@@H](NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-5-26-21(24)19(16-17-12-8-6-9-13-17)20(18-14-10-7-11-15-18)23-27(25)22(2,3)4/h6-15,19-20,23H,5,16H2,1-4H3/t19-,20-,27?/m0/s1
InChIKeyFPAGNIQJLBQVEZ-BPGSNBDMSA-N
MW387.55 g/mol
LogP4.20
Rot. Bonds8

About ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate

ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate (PubChem CID 102507934) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
PubChem CID102507934
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nameethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)[C@@H](NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29NO3S/c1-5-26-21(24)19(16-17-12-8-6-9-13-17)20(18-14-10-7-11-15-18)23-27(25)22(2,3)4/h6-15,19-20,23H,5,16H2,1-4H3/t19-,20-,27?/m0/s1
InChIKeyFPAGNIQJLBQVEZ-BPGSNBDMSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468
(R)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348533
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
(S)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348534
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
2-methyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]propane-2-sulfinamide
CID 102140135
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate (CID 102507934) is ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)[C@@H](NS(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate?
The InChIKey is FPAGNIQJLBQVEZ-BPGSNBDMSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-5-26-21(24)19(16-17-12-8-6-9-13-17)20(18-14-10-7-11-15-18)23-27(25)22(2,3)4/h6-15,19-20,23H,5,16H2,1-4H3/t19-,20-,27?/m0/s1.
What are the key properties of ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate?
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate has a molecular weight of 387.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate is sourced from PubChem (CID 102507934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).