4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

C10H17NO6S — CID 114231247

IUPAC4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC(=O)CS(=O)(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H17NO6S/c11-8(12)5-18(16,17)6-10(15)3-1-7(2-4-10)9(13)14/h7,15H,1-6H2,(H2,11,12)(H,13,14)
InChIKeyRCJKQOGDAGUNBY-UHFFFAOYSA-N
MW279.31 g/mol
LogP-1.11
Rot. Bonds5

About 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 114231247) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID114231247
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC(=O)CS(=O)(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H17NO6S/c11-8(12)5-18(16,17)6-10(15)3-1-7(2-4-10)9(13)14/h7,15H,1-6H2,(H2,11,12)(H,13,14)
InChIKeyRCJKQOGDAGUNBY-UHFFFAOYSA-N
XLogP-1.11
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498339
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
4-amino-4-hydroxycyclohexane-1-carboxylic acid
CID 123288864
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498556
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106670155
4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106499925
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498625
4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497411
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
CID 106499926

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 114231247) is 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is NC(=O)CS(=O)(=O)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is RCJKQOGDAGUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c11-8(12)5-18(16,17)6-10(15)3-1-7(2-4-10)9(13)14/h7,15H,1-6H2,(H2,11,12)(H,13,14).
What are the key properties of 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)sulfonylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 114231247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).