ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C20H29NO6S — CID 11811693

IUPACethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C[S@@](=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-6-26-18(23)17(21-19(24)27-20(3,4)5)12-9-15(22)13-28(25)16-10-7-14(2)8-11-16/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H,21,24)/t17-,28+/m0/s1
InChIKeyUEFYDCRPTQAWBB-YMGMXPECSA-N
MW411.52 g/mol
LogP2.91
Rot. Bonds9

About ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 11811693) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID11811693
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nameethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C[S@@](=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-6-26-18(23)17(21-19(24)27-20(3,4)5)12-9-15(22)13-28(25)16-10-7-14(2)8-11-16/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H,21,24)/t17-,28+/m0/s1
InChIKeyUEFYDCRPTQAWBB-YMGMXPECSA-N
XLogP2.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 11811693) is ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)C[S@@](=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is UEFYDCRPTQAWBB-YMGMXPECSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-6-26-18(23)17(21-19(24)27-20(3,4)5)12-9-15(22)13-28(25)16-10-7-14(2)8-11-16/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H,21,24)/t17-,28+/m0/s1.
What are the key properties of ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 411.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 11811693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).