ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H28FNO6S — CID 135069965

IUPACethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28FNO6S/c1-5-30-21(26)19(25-22(27)31-23(2,3)4)15-16-11-13-17(14-12-16)20(24)32(28,29)18-9-7-6-8-10-18/h6-14,19-20H,5,15H2,1-4H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyJRIGMPAWZDZQIV-XJDOXCRVSA-N
MW465.54 g/mol
LogP4.13
Rot. Bonds8

About ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135069965) has the molecular formula C23H28FNO6S and a molecular weight of 465.54 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135069965
Molecular FormulaC23H28FNO6S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Nameethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28FNO6S/c1-5-30-21(26)19(25-22(27)31-23(2,3)4)15-16-11-13-17(14-12-16)20(24)32(28,29)18-9-7-6-8-10-18/h6-14,19-20H,5,15H2,1-4H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyJRIGMPAWZDZQIV-XJDOXCRVSA-N
XLogP4.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-(benzenesulfonyl)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90663766
Ethyl 2-acetamido-3-[4-[2-(trifluoromethylsulfanyl)phenyl]phenyl]propanoate
CID 177853127
Methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 11152209
Methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 11198824
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 19604198
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
CID 53881028
Boc-Phe(Tf)-OEt
CID 54198770
tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 54411293
N-Boc-4-(Trifluoromethanesulfonyl)-L-phenylalanine Methyl Ester
CID 54475166
[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 58292034
(2S)-2-[3-(3-fluorophenyl)sulfonylpropylamino]-3-(4-trimethylstannylphenyl)propanoic acid
CID 69531261
Tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 76139788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135069965) is ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JRIGMPAWZDZQIV-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H28FNO6S/c1-5-30-21(26)19(25-22(27)31-23(2,3)4)15-16-11-13-17(14-12-16)20(24)32(28,29)18-9-7-6-8-10-18/h6-14,19-20H,5,15H2,1-4H3,(H,25,27)/t19-,20?/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 465.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135069965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).