methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate

C16H31NO3S — CID 106495708

IUPACmethyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
SMILESCCCNC(C)(CCCCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C16H31NO3S/c1-4-10-17-16(2,15(18)19-3)9-5-6-12-21-13-14-8-7-11-20-14/h14,17H,4-13H2,1-3H3
InChIKeyUFSNBZVPYCHPSD-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.00
Rot. Bonds11

About methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate

methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate (PubChem CID 106495708) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
PubChem CID106495708
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Namemethyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
SMILESCCCNC(C)(CCCCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C16H31NO3S/c1-4-10-17-16(2,15(18)19-3)9-5-6-12-21-13-14-8-7-11-20-14/h14,17H,4-13H2,1-3H3
InChIKeyUFSNBZVPYCHPSD-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
CID 107782098
methyl 2-methyl-2-(oxolan-2-ylmethylsulfonylamino)pentanoate
CID 63247219

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate?
The IUPAC name of methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate (CID 106495708) is methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate.
What is the SMILES notation for methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate?
The canonical SMILES for methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate is CCCNC(C)(CCCCSCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate?
The InChIKey is UFSNBZVPYCHPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-4-10-17-16(2,15(18)19-3)9-5-6-12-21-13-14-8-7-11-20-14/h14,17H,4-13H2,1-3H3.
What are the key properties of methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate?
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate has a molecular weight of 317.50 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate is sourced from PubChem (CID 106495708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).