methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate

C16H27NO3S — CID 107782098

IUPACmethyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
SMILESCCCNC(C)(CCCCSc1ccoc1C)C(=O)OC
InChIInChI=1S/C16H27NO3S/c1-5-10-17-16(3,15(18)19-4)9-6-7-12-21-14-8-11-20-13(14)2/h8,11,17H,5-7,9-10,12H2,1-4H3
InChIKeyBQYILAOVIWPWFR-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.78
Rot. Bonds10

About methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate

methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate (PubChem CID 107782098) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
PubChem CID107782098
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
SMILESCCCNC(C)(CCCCSc1ccoc1C)C(=O)OC
InChIInChI=1S/C16H27NO3S/c1-5-10-17-16(3,15(18)19-4)9-6-7-12-21-14-8-11-20-13(14)2/h8,11,17H,5-7,9-10,12H2,1-4H3
InChIKeyBQYILAOVIWPWFR-UHFFFAOYSA-N
XLogP3.78
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.78
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-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782200
methyl 2-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propylamino)pentanoate
CID 106925078
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
CID 106925308
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782153
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
CID 107784729
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
N-(2-methoxyethyl)-3-(2-methylfuran-3-yl)sulfanylpropan-1-amine
CID 107782588
6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate?
The IUPAC name of methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate (CID 107782098) is methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate.
What is the SMILES notation for methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate?
The canonical SMILES for methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate is CCCNC(C)(CCCCSc1ccoc1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate?
The InChIKey is BQYILAOVIWPWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-10-17-16(3,15(18)19-4)9-6-7-12-21-14-8-11-20-13(14)2/h8,11,17H,5-7,9-10,12H2,1-4H3.
What are the key properties of methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate?
methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate has a molecular weight of 313.46 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate is sourced from PubChem (CID 107782098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).