[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate

C18H24N2O4S — CID 8508062

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H24N2O4S/c1-12-5-3-4-6-15(12)19-18(23)20-16(21)11-24-17(22)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,21,23)/t12-,15+/m1/s1
InChIKeySPVANXCWKJVDIX-DOMZBBRYSA-N
MW364.47 g/mol
LogP2.97
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8508062) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8508062
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H24N2O4S/c1-12-5-3-4-6-15(12)19-18(23)20-16(21)11-24-17(22)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,21,23)/t12-,15+/m1/s1
InChIKeySPVANXCWKJVDIX-DOMZBBRYSA-N
XLogP2.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986513
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46508164
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8508062) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is SPVANXCWKJVDIX-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-5-3-4-6-15(12)19-18(23)20-16(21)11-24-17(22)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,21,23)/t12-,15+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 364.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8508062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).