2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid

C12H21NO3S — CID 64671361

IUPAC2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
SMILESCSCCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H21NO3S/c1-17-8-5-10(14)13-12(9-11(15)16)6-3-2-4-7-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyGDIDQCNOXFBUPD-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.03
Rot. Bonds6

About 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid

2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid (PubChem CID 64671361) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
PubChem CID64671361
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
SMILESCSCCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H21NO3S/c1-17-8-5-10(14)13-12(9-11(15)16)6-3-2-4-7-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyGDIDQCNOXFBUPD-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 64671362
2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
CID 115730896
2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701496
2-[1-(3-methoxypropanoylamino)cyclohexyl]acetic acid
CID 64672330
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
2-[1-[3-(propan-2-ylamino)propanoylamino]cyclopentyl]acetic acid
CID 64702277
2-[1-[4-(methylamino)butanoylamino]cyclopentyl]acetic acid
CID 64702109
2-[1-[(4-amino-4-methylpentanoyl)amino]cyclohexyl]acetic acid
CID 64686097
2-[1-[[2-(methylamino)acetyl]amino]cyclohexyl]acetic acid
CID 64684909
2-[1-(3-cyclopentylpropanoylamino)cyclopentyl]acetic acid
CID 64671798
2-[1-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]cyclopentyl]acetic acid
CID 64671418
2-[1-[(4-amino-4-methylpentanoyl)amino]cyclopentyl]acetic acid
CID 64702299

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid (CID 64671361) is 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid is CSCCC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid?
The InChIKey is GDIDQCNOXFBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-17-8-5-10(14)13-12(9-11(15)16)6-3-2-4-7-12/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid?
2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid has a molecular weight of 259.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 64671361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).