1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H25NO4S — CID 106244318

IUPAC1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCSCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-13(19,10-20-2)9-15-11(16)8-14(12(17)18)6-4-3-5-7-14/h19H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQDBANXMOLBRIN-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.64
Rot. Bonds7

About 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 106244318) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID106244318
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCSCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4S/c1-13(19,10-20-2)9-15-11(16)8-14(12(17)18)6-4-3-5-7-14/h19H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQDBANXMOLBRIN-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-Oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 106426711
2-[1-[[(2-Methylsulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 61660274
2-[1-[[3-[2-(Methylamino)-2-oxoethyl]sulfanylpropylamino]methyl]cyclohexyl]acetic acid
CID 71071933
2-[1-[[(2-Sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 90392290
2-[1-[[2-[2-(Dimethylamino)-2-oxoethyl]sulfanylethylamino]methyl]cyclohexyl]acetic acid
CID 129142837
2-[1-[[2-(2-Oxopropylsulfanyl)ethylamino]methyl]cyclohexyl]acetic acid
CID 129142881
1-Methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139947000
1-Methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139947008
4-[(4-Acetylcyclohexyl)methylamino]-4-oxo-3-propylsulfanylbutanoic acid
CID 166925783
1-[2-(2-Methylsulfonylethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54931672
1-[2-(3-Methylsulfonylpropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 61019254
1-[2-(3-Methylsulfonylpropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 61019600

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 106244318) is 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CSCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is UQDBANXMOLBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-13(19,10-20-2)9-15-11(16)8-14(12(17)18)6-4-3-5-7-14/h19H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106244318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).