methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate

C12H23NO2S — CID 60997597

IUPACmethyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-15-12(14)11(8-9-16-2)13-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyXUWDTTYOLBPLIP-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate

methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate (PubChem CID 60997597) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate
PubChem CID60997597
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-15-12(14)11(8-9-16-2)13-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyXUWDTTYOLBPLIP-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride
CID 85616588
N-hexyl-l-methionine
CID 129716837
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 23436119
l-Methionine, N-caproyl-, methyl ester
CID 531526
Methyl 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoate
CID 3782170
3-(Ethoxycarbonyl)-1-thia-4-azoniaspiro[4.5]decane chloride
CID 16413138
Ethyl1-thia-4-azaspiro[4.5]decane-3-carboxylatehydrochloride
CID 24197756
ethyl (3R)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
CID 28886407
methyl (3R)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
CID 97184093
methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 11161311
methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
CID 18654157
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate (CID 60997597) is methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate?
The InChIKey is XUWDTTYOLBPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-15-12(14)11(8-9-16-2)13-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate?
methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 60997597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).