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

C29H40N2O11S — CID 11082689

IUPACmethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H40N2O11S/c1-18-12-14-19(15-13-18)43(38,39)30(26(36)41-28(2,3)4)17-24(34)31(27(37)42-29(5,6)7)21(25(35)40-8)16-20-22(32)10-9-11-23(20)33/h12-15,20-21H,9-11,16-17H2,1-8H3/t21-/m0/s1
InChIKeyXPXFICIOWMNLSK-NRFANRHFSA-N
MW624.71 g/mol
LogP3.55
Rot. Bonds8

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

methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 11082689) has the molecular formula C29H40N2O11S and a molecular weight of 624.71 g/mol. Its IUPAC name is methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID11082689
Molecular FormulaC29H40N2O11S
Molecular Weight624.71 g/mol
Exact Mass624.24
IUPAC Namemethyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H40N2O11S/c1-18-12-14-19(15-13-18)43(38,39)30(26(36)41-28(2,3)4)17-24(34)31(27(37)42-29(5,6)7)21(25(35)40-8)16-20-22(32)10-9-11-23(20)33/h12-15,20-21H,9-11,16-17H2,1-8H3/t21-/m0/s1
InChIKeyXPXFICIOWMNLSK-NRFANRHFSA-N
XLogP3.55
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 11082689) is methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](CC1C(=O)CCCC1=O)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is XPXFICIOWMNLSK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H40N2O11S/c1-18-12-14-19(15-13-18)43(38,39)30(26(36)41-28(2,3)4)17-24(34)31(27(37)42-29(5,6)7)21(25(35)40-8)16-20-22(32)10-9-11-23(20)33/h12-15,20-21H,9-11,16-17H2,1-8H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 624.71 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,6-dioxocyclohexyl)-2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 11082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).