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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Related Compounds

3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 113493690
4-[[1-(oxolan-2-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79525677
3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244224
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976
1-cyclohexyl-3-(4-methylsulfinylbutan-2-yl)urea
CID 115698103
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526469
5-[(4-ethylcyclohexyl)methylcarbamoylamino]hexanoic acid
CID 82845189
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532413
5-(cyclobutylmethylcarbamoylamino)hexanoic acid
CID 82846581
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 80545198
4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
CID 113493644

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).