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

C13H27NO3S — CID 66104754

IUPACethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSCC(C)CO
InChIInChI=1S/C13H27NO3S/c1-4-17-12(16)13(3,14)7-5-6-8-18-10-11(2)9-15/h11,15H,4-10,14H2,1-3H3
InChIKeyDSYMMWLXEUDKIO-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.80
Rot. Bonds10

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

ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate (PubChem CID 66104754) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
PubChem CID66104754
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSCC(C)CO
InChIInChI=1S/C13H27NO3S/c1-4-17-12(16)13(3,14)7-5-6-8-18-10-11(2)9-15/h11,15H,4-10,14H2,1-3H3
InChIKeyDSYMMWLXEUDKIO-UHFFFAOYSA-N
XLogP1.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The IUPAC name of ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate (CID 66104754) is ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate.
What is the SMILES notation for ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The canonical SMILES for ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate is CCOC(=O)C(C)(N)CCCCSCC(C)CO.
What is the InChIKey of ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
The InChIKey is DSYMMWLXEUDKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-17-12(16)13(3,14)7-5-6-8-18-10-11(2)9-15/h11,15H,4-10,14H2,1-3H3.
What are the key properties of ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate?
ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate has a molecular weight of 277.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate is sourced from PubChem (CID 66104754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).