methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate

C12H25NO3S — CID 66105630

IUPACmethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSCC(C)CO
InChIInChI=1S/C12H25NO3S/c1-10(8-14)9-17-7-5-4-6-12(2,13)11(15)16-3/h10,14H,4-9,13H2,1-3H3
InChIKeyHSDCULSCWDGUMG-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.41
Rot. Bonds9

About methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate

methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate (PubChem CID 66105630) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
PubChem CID66105630
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSCC(C)CO
InChIInChI=1S/C12H25NO3S/c1-10(8-14)9-17-7-5-4-6-12(2,13)11(15)16-3/h10,14H,4-9,13H2,1-3H3
InChIKeyHSDCULSCWDGUMG-UHFFFAOYSA-N
XLogP1.41
TPSA72.55 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 ≤ 51.41
H-Bond Donors ≤ 52
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-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
CID 107756061
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
2-(ethylamino)-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanamide
CID 66105628
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate (CID 66105630) is methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate is COC(=O)C(C)(N)CCCCSCC(C)CO.
What is the InChIKey of methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The InChIKey is HSDCULSCWDGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(8-14)9-17-7-5-4-6-12(2,13)11(15)16-3/h10,14H,4-9,13H2,1-3H3.
What are the key properties of methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate has a molecular weight of 263.40 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate is sourced from PubChem (CID 66105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).