methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate

C10H20O3S — CID 62394214

IUPACmethyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C(C)C)C(O)CCSC
InChIInChI=1S/C10H20O3S/c1-7(2)9(10(12)13-3)8(11)5-6-14-4/h7-9,11H,5-6H2,1-4H3
InChIKeyNCGGTPSXGQPAGG-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.55
Rot. Bonds6

About methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate

methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate (PubChem CID 62394214) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
PubChem CID62394214
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C(C)C)C(O)CCSC
InChIInChI=1S/C10H20O3S/c1-7(2)9(10(12)13-3)8(11)5-6-14-4/h7-9,11H,5-6H2,1-4H3
InChIKeyNCGGTPSXGQPAGG-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid
CID 103090352
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
(2R)-2-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908600
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate?
The IUPAC name of methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate (CID 62394214) is methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate is COC(=O)C(C(C)C)C(O)CCSC.
What is the InChIKey of methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate?
The InChIKey is NCGGTPSXGQPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7(2)9(10(12)13-3)8(11)5-6-14-4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate?
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate has a molecular weight of 220.33 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 62394214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).