methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate

C15H31NO2S — CID 107755859

IUPACmethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C
InChIInChI=1S/C15H31NO2S/c1-11(2)13(5)19-10-8-9-15(6,14(17)18-7)16-12(3)4/h11-13,16H,8-10H2,1-7H3
InChIKeySMEUZCWMOAIJMW-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.47
Rot. Bonds9

About methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate

methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate (PubChem CID 107755859) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
PubChem CID107755859
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Namemethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C
InChIInChI=1S/C15H31NO2S/c1-11(2)13(5)19-10-8-9-15(6,14(17)18-7)16-12(3)4/h11-13,16H,8-10H2,1-7H3
InChIKeySMEUZCWMOAIJMW-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
methyl 2-methyl-5-[2-(2-methylpropoxy)ethoxy]-2-(propan-2-ylamino)pentanoate
CID 106448960
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
methyl 5-[ethyl(2-methylbutyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79481544
methyl 2-methyl-6-(oxetan-3-yloxy)-2-(propan-2-ylamino)hexanoate
CID 102607425
methyl 2-methyl-5-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)pentanoate
CID 81062894
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate (CID 107755859) is methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C.
What is the InChIKey of methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The InChIKey is SMEUZCWMOAIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-11(2)13(5)19-10-8-9-15(6,14(17)18-7)16-12(3)4/h11-13,16H,8-10H2,1-7H3.
What are the key properties of methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate has a molecular weight of 289.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 107755859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).