methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate

C13H25NO2S — CID 114123356

IUPACmethyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate
SMILESCOC(=O)C(C)C(C)NC1CCC(SC)CC1
InChIInChI=1S/C13H25NO2S/c1-9(13(15)16-3)10(2)14-11-5-7-12(17-4)8-6-11/h9-12,14H,5-8H2,1-4H3
InChIKeyOPQSIUMKCSFQBO-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate

methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate (PubChem CID 114123356) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate
PubChem CID114123356
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate
SMILESCOC(=O)C(C)C(C)NC1CCC(SC)CC1
InChIInChI=1S/C13H25NO2S/c1-9(13(15)16-3)10(2)14-11-5-7-12(17-4)8-6-11/h9-12,14H,5-8H2,1-4H3
InChIKeyOPQSIUMKCSFQBO-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-[(1-propylpiperidin-4-yl)amino]butanoate
CID 79392073
tert-butyl 2-[(3-methylsulfanylcyclopentyl)amino]propanoate
CID 103711215
methyl 2-cyclopropyl-2-(cyclopropylamino)acetate
CID 61310174
N-(1-ethylsulfonylpropan-2-yl)-4-methylsulfanylcyclohexan-1-amine
CID 114122601
methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate
CID 79392048
4-(3-methoxybutan-2-ylamino)cyclohexane-1-carboxamide
CID 115889950
methyl 2-[(4-aminocyclohexyl)amino]-4-methylpentanoate
CID 79724266
methyl 2-(cyclopropylamino)-4-methoxy-4-methylpentanoate
CID 106675932
methyl (2S)-2-[(3-aminocyclopentyl)amino]propanoate
CID 79462002
5-methoxy-4-N-(4-methylsulfanylcyclohexyl)pentane-1,4-diamine
CID 114122602
methyl 2-methylpropanoate;titanium
CID 174633551
methylsulfanylcyclopropane
CID 12678402

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate?
The IUPAC name of methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate (CID 114123356) is methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate is COC(=O)C(C)C(C)NC1CCC(SC)CC1.
What is the InChIKey of methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate?
The InChIKey is OPQSIUMKCSFQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-9(13(15)16-3)10(2)14-11-5-7-12(17-4)8-6-11/h9-12,14H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate?
methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate has a molecular weight of 259.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(4-methylsulfanylcyclohexyl)amino]butanoate is sourced from PubChem (CID 114123356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).