methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate

C11H21NO2S — CID 43732313

IUPACmethyl 3-methyl-2-(thiolan-3-ylamino)pentanoate
SMILESCCC(C)C(NC1CCSC1)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-4-8(2)10(11(13)14-3)12-9-5-6-15-7-9/h8-10,12H,4-7H2,1-3H3
InChIKeyZIMPCZHPYKXCGW-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.67
Rot. Bonds5

About methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate

methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate (PubChem CID 43732313) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(thiolan-3-ylamino)pentanoate
PubChem CID43732313
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-methyl-2-(thiolan-3-ylamino)pentanoate
SMILESCCC(C)C(NC1CCSC1)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-4-8(2)10(11(13)14-3)12-9-5-6-15-7-9/h8-10,12H,4-7H2,1-3H3
InChIKeyZIMPCZHPYKXCGW-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
CID 43404296
Methyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949298
Methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 107133066
Ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 107133067
Methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate
CID 116615487
Methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
CID 14321623
methyl (4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 14943673
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
CID 18654159
methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654161
Methyl 2-(isobutylamino)-4-(methylsulphanyl)butanoate
CID 18786187
Methyl 2-[(2-amino-3-methylpentyl)amino]-4-methylsulfanylbutanoate
CID 19739660
Methyl 2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20614726

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate?
The IUPAC name of methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate (CID 43732313) is methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate.
What is the SMILES notation for methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate?
The canonical SMILES for methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate is CCC(C)C(NC1CCSC1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate?
The InChIKey is ZIMPCZHPYKXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-8(2)10(11(13)14-3)12-9-5-6-15-7-9/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate?
methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate has a molecular weight of 231.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(thiolan-3-ylamino)pentanoate is sourced from PubChem (CID 43732313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).