methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate

C12H22N2O2S — CID 106710677

IUPACmethyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
SMILESCOC(=O)C(N)CSCCCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O2S/c1-12(2,9-13)6-4-5-7-17-8-10(14)11(15)16-3/h10H,4-8,14H2,1-3H3
InChIKeyPQXOGMVGRKDLRK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.94
Rot. Bonds8

About methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate

methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate (PubChem CID 106710677) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
PubChem CID106710677
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
SMILESCOC(=O)C(N)CSCCCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O2S/c1-12(2,9-13)6-4-5-7-17-8-10(14)11(15)16-3/h10H,4-8,14H2,1-3H3
InChIKeyPQXOGMVGRKDLRK-UHFFFAOYSA-N
XLogP1.94
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.94
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

6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
CID 79354851
3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106710674
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
CID 63659774
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
CID 66233474

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate?
The IUPAC name of methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate (CID 106710677) is methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate is COC(=O)C(N)CSCCCCC(C)(C)C#N.
What is the InChIKey of methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate?
The InChIKey is PQXOGMVGRKDLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,9-13)6-4-5-7-17-8-10(14)11(15)16-3/h10H,4-8,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate?
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate has a molecular weight of 258.39 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate is sourced from PubChem (CID 106710677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).