4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C14H26N2O4S — CID 104963958

IUPAC4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H26N2O4S/c1-10(7-8-21(2)20)16-14(19)15-9-11-3-5-12(6-4-11)13(17)18/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXCMDXKAJYCNNNU-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.33
Rot. Bonds7

About 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963958) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104963958
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H26N2O4S/c1-10(7-8-21(2)20)16-14(19)15-9-11-3-5-12(6-4-11)13(17)18/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXCMDXKAJYCNNNU-UHFFFAOYSA-N
XLogP1.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 104963958) is 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CC(CCS(C)=O)NC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XCMDXKAJYCNNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-10(7-8-21(2)20)16-14(19)15-9-11-3-5-12(6-4-11)13(17)18/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfinylbutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).