[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate

C21H28ClNO4S — CID 4215475

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4S/c1-14-3-5-16(6-4-14)20(25)23-18(11-12-28-2)21(26)27-13-19(24)15-7-9-17(22)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,23,25)
InChIKeyKDTYRWCLPWOJPC-UHFFFAOYSA-N
MW425.98 g/mol
LogP4.13
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 4215475) has the molecular formula C21H28ClNO4S and a molecular weight of 425.98 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID4215475
Molecular FormulaC21H28ClNO4S
Molecular Weight425.98 g/mol
Exact Mass425.14
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4S/c1-14-3-5-16(6-4-14)20(25)23-18(11-12-28-2)21(26)27-13-19(24)15-7-9-17(22)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,23,25)
InChIKeyKDTYRWCLPWOJPC-UHFFFAOYSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate (CID 4215475) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is KDTYRWCLPWOJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4S/c1-14-3-5-16(6-4-14)20(25)23-18(11-12-28-2)21(26)27-13-19(24)15-7-9-17(22)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 425.98 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4215475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).