methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate

C12H25NO3S — CID 55261313

IUPACmethyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
SMILESCOCCCSCCCCC(C)(N)C(=O)OC
InChIInChI=1S/C12H25NO3S/c1-12(13,11(14)16-3)7-4-5-9-17-10-6-8-15-2/h4-10,13H2,1-3H3
InChIKeyLROZFGIVWALTLE-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.82
Rot. Bonds10

About methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate

methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate (PubChem CID 55261313) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
PubChem CID55261313
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
SMILESCOCCCSCCCCC(C)(N)C(=O)OC
InChIInChI=1S/C12H25NO3S/c1-12(13,11(14)16-3)7-4-5-9-17-10-6-8-15-2/h4-10,13H2,1-3H3
InChIKeyLROZFGIVWALTLE-UHFFFAOYSA-N
XLogP1.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.82
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

ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
CID 107756061
methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
CID 66105630
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
methyl 2-amino-2-methyl-6-(2-propoxyethoxy)hexanoate
CID 63686600
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807379
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate (CID 55261313) is methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate is COCCCSCCCCC(C)(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate?
The InChIKey is LROZFGIVWALTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-12(13,11(14)16-3)7-4-5-9-17-10-6-8-15-2/h4-10,13H2,1-3H3.
What are the key properties of methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate?
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate has a molecular weight of 263.40 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate is sourced from PubChem (CID 55261313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).