methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C22H29NO8S — CID 10928756

IUPACmethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO8S/c1-14-9-11-15(12-10-14)32(28,29)23(21(27)31-22(2,3)4)17(20(26)30-5)13-16-18(24)7-6-8-19(16)25/h9-12,16-17H,6-8,13H2,1-5H3/t17-/m0/s1
InChIKeyZXWAZMDUJMQCIQ-KRWDZBQOSA-N
MW467.54 g/mol
LogP2.79
Rot. Bonds6

About methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 10928756) has the molecular formula C22H29NO8S and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID10928756
Molecular FormulaC22H29NO8S
Molecular Weight467.54 g/mol
Exact Mass467.16
IUPAC Namemethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO8S/c1-14-9-11-15(12-10-14)32(28,29)23(21(27)31-22(2,3)4)17(20(26)30-5)13-16-18(24)7-6-8-19(16)25/h9-12,16-17H,6-8,13H2,1-5H3/t17-/m0/s1
InChIKeyZXWAZMDUJMQCIQ-KRWDZBQOSA-N
XLogP2.79
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 10928756) is methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is ZXWAZMDUJMQCIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29NO8S/c1-14-9-11-15(12-10-14)32(28,29)23(21(27)31-22(2,3)4)17(20(26)30-5)13-16-18(24)7-6-8-19(16)25/h9-12,16-17H,6-8,13H2,1-5H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 467.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 10928756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).