[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C18H23ClN2O4S — CID 8012760

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C18H23ClN2O4S/c1-11(16(22)21-18(24)20-12-6-4-3-5-7-12)25-17(23)14-10-13(26-2)8-9-15(14)19/h8-12H,3-7H2,1-2H3,(H2,20,21,22,24)/t11-/m0/s1
InChIKeyLCJUALLJSYQGST-NSHDSACASA-N
MW398.91 g/mol
LogP3.77
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012760) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012760
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C18H23ClN2O4S/c1-11(16(22)21-18(24)20-12-6-4-3-5-7-12)25-17(23)14-10-13(26-2)8-9-15(14)19/h8-12H,3-7H2,1-2H3,(H2,20,21,22,24)/t11-/m0/s1
InChIKeyLCJUALLJSYQGST-NSHDSACASA-N
XLogP3.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738486
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021667
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 43031206
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 8012760) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)c1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is LCJUALLJSYQGST-NSHDSACASA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-11(16(22)21-18(24)20-12-6-4-3-5-7-12)25-17(23)14-10-13(26-2)8-9-15(14)19/h8-12H,3-7H2,1-2H3,(H2,20,21,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 398.91 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).