methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate

C13H27NO2S — CID 64709746

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
SMILESCOC(=O)C(C)(CC(C)SC(C)C)NC(C)C
InChIInChI=1S/C13H27NO2S/c1-9(2)14-13(6,12(15)16-7)8-11(5)17-10(3)4/h9-11,14H,8H2,1-7H3
InChIKeyGMNRPEKNEZBYNT-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate

methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate (PubChem CID 64709746) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
PubChem CID64709746
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
SMILESCOC(=O)C(C)(CC(C)SC(C)C)NC(C)C
InChIInChI=1S/C13H27NO2S/c1-9(2)14-13(6,12(15)16-7)8-11(5)17-10(3)4/h9-11,14H,8H2,1-7H3
InChIKeyGMNRPEKNEZBYNT-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64709268
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844
methyl 2-methyl-4-[methyl(3-methylbutan-2-yl)amino]-2-(propan-2-ylamino)pentanoate
CID 64709198
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
methyl 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64711212
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107771716

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate (CID 64709746) is methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate is COC(=O)C(C)(CC(C)SC(C)C)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate?
The InChIKey is GMNRPEKNEZBYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-9(2)14-13(6,12(15)16-7)8-11(5)17-10(3)4/h9-11,14H,8H2,1-7H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate?
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate has a molecular weight of 261.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate is sourced from PubChem (CID 64709746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).