methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate

C12H25NO3S — CID 106248338

IUPACmethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
SMILESCCCCC(NCC(C)(O)CSC)C(=O)OC
InChIInChI=1S/C12H25NO3S/c1-5-6-7-10(11(14)16-3)13-8-12(2,15)9-17-4/h10,13,15H,5-9H2,1-4H3
InChIKeyZMHRCXYPUVLMKA-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.42
Rot. Bonds9

About methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate

methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate (PubChem CID 106248338) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
PubChem CID106248338
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
SMILESCCCCC(NCC(C)(O)CSC)C(=O)OC
InChIInChI=1S/C12H25NO3S/c1-5-6-7-10(11(14)16-3)13-8-12(2,15)9-17-4/h10,13,15H,5-9H2,1-4H3
InChIKeyZMHRCXYPUVLMKA-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2,3-dihydroxy-2-methylpropyl)amino]hexanoate
CID 103255975
methyl 2-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
(2S)-2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)hexanamide
CID 106247694
methyl 2-(2,2,3,3-tetrafluoropropylamino)hexanoate
CID 106294368
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 115722418
methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
CID 103912134
methyl 2-cyclopropyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]acetate
CID 106248351
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate
CID 103256143
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate?
The IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate (CID 106248338) is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate is CCCCC(NCC(C)(O)CSC)C(=O)OC.
What is the InChIKey of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate?
The InChIKey is ZMHRCXYPUVLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-5-6-7-10(11(14)16-3)13-8-12(2,15)9-17-4/h10,13,15H,5-9H2,1-4H3.
What are the key properties of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate?
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate has a molecular weight of 263.40 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate is sourced from PubChem (CID 106248338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).