ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate

C16H24O4S — CID 129362859

IUPACethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H24O4S/c1-5-20-15(17)14(11-13-9-7-6-8-10-13)12-21(18,19)16(2,3)4/h6-10,14H,5,11-12H2,1-4H3/t14-/m1/s1
InChIKeyRBNLTEYFZWDKPC-CQSZACIVSA-N
MW312.43 g/mol
LogP2.62
Rot. Bonds6

About ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate

ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate (PubChem CID 129362859) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
PubChem CID129362859
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Nameethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H24O4S/c1-5-20-15(17)14(11-13-9-7-6-8-10-13)12-21(18,19)16(2,3)4/h6-10,14H,5,11-12H2,1-4H3/t14-/m1/s1
InChIKeyRBNLTEYFZWDKPC-CQSZACIVSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
CID 70073734
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl 2-benzyl-3-[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]sulfonylpropanoate
CID 57004779
[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate
CID 67807673
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
CID 18659799
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoate
CID 54545001
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate?
The IUPAC name of ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate (CID 129362859) is ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate.
What is the SMILES notation for ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate?
The canonical SMILES for ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate?
The InChIKey is RBNLTEYFZWDKPC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O4S/c1-5-20-15(17)14(11-13-9-7-6-8-10-13)12-21(18,19)16(2,3)4/h6-10,14H,5,11-12H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate?
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate has a molecular weight of 312.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate is sourced from PubChem (CID 129362859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).