ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate

C18H29N3O5S — CID 166888498

IUPACethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccnn1CCS(C)(=O)=O)C1CCC(C)CC1
InChIInChI=1S/C18H29N3O5S/c1-4-26-18(23)16(14-7-5-13(2)6-8-14)20-17(22)15-9-10-19-21(15)11-12-27(3,24)25/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H,20,22)/t13?,14?,16-/m0/s1
InChIKeyLDNOLYVIUDPXHS-XUJLQICISA-N
MW399.51 g/mol
LogP1.42
Rot. Bonds8

About ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate

ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate (PubChem CID 166888498) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate
PubChem CID166888498
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nameethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccnn1CCS(C)(=O)=O)C1CCC(C)CC1
InChIInChI=1S/C18H29N3O5S/c1-4-26-18(23)16(14-7-5-13(2)6-8-14)20-17(22)15-9-10-19-21(15)11-12-27(3,24)25/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H,20,22)/t13?,14?,16-/m0/s1
InChIKeyLDNOLYVIUDPXHS-XUJLQICISA-N
XLogP1.42
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate?
The IUPAC name of ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate (CID 166888498) is ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate is CCOC(=O)[C@@H](NC(=O)c1ccnn1CCS(C)(=O)=O)C1CCC(C)CC1.
What is the InChIKey of ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate?
The InChIKey is LDNOLYVIUDPXHS-XUJLQICISA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-4-26-18(23)16(14-7-5-13(2)6-8-14)20-17(22)15-9-10-19-21(15)11-12-27(3,24)25/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H,20,22)/t13?,14?,16-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate?
ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate has a molecular weight of 399.51 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methylcyclohexyl)-2-[[2-(2-methylsulfonylethyl)pyrazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 166888498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).