[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

C20H29NO5S — CID 11917611

IUPAC[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C20H29NO5S/c1-12-7-6-8-18(14(12)3)21-19(22)15(4)26-20(23)17-11-16(27(5,24)25)10-9-13(17)2/h9-12,14-15,18H,6-8H2,1-5H3,(H,21,22)/t12-,14-,15+,18+/m0/s1
InChIKeyPOECDVKOYRMQMN-CTNYNGJSSA-N
MW395.52 g/mol
LogP2.88
Rot. Bonds5

About [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 11917611) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID11917611
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C20H29NO5S/c1-12-7-6-8-18(14(12)3)21-19(22)15(4)26-20(23)17-11-16(27(5,24)25)10-9-13(17)2/h9-12,14-15,18H,6-8H2,1-5H3,(H,21,22)/t12-,14-,15+,18+/m0/s1
InChIKeyPOECDVKOYRMQMN-CTNYNGJSSA-N
XLogP2.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925017
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925019
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917615
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 11924749
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 41409459
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methyl-5-sulfamoylbenzoate
CID 46792872

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate (CID 11917611) is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is POECDVKOYRMQMN-CTNYNGJSSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-12-7-6-8-18(14(12)3)21-19(22)15(4)26-20(23)17-11-16(27(5,24)25)10-9-13(17)2/h9-12,14-15,18H,6-8H2,1-5H3,(H,21,22)/t12-,14-,15+,18+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 395.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 11917611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).