ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate

C13H26N2O3S — CID 114234529

IUPACethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSCC(=O)N(C)C
InChIInChI=1S/C13H26N2O3S/c1-5-18-12(17)13(2,14)8-6-7-9-19-10-11(16)15(3)4/h5-10,14H2,1-4H3
InChIKeyDBKAGTUBRLVUGZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.26
Rot. Bonds9

About ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate

ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate (PubChem CID 114234529) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
PubChem CID114234529
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Nameethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSCC(=O)N(C)C
InChIInChI=1S/C13H26N2O3S/c1-5-18-12(17)13(2,14)8-6-7-9-19-10-11(16)15(3)4/h5-10,14H2,1-4H3
InChIKeyDBKAGTUBRLVUGZ-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.26
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 (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
CID 114234540
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
CID 62770373
ethyl 2-amino-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 79184776
ethyl 2-amino-2-methyl-6-[methyl(2-propan-2-yloxyethyl)amino]hexanoate
CID 81073933
ethyl 2-amino-4-[3-(dimethylamino)propyl-methylamino]-2-methylbutanoate
CID 63700322
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
2-(2-aminoethylsulfanyl)-N,N-dimethylacetamide
CID 24704933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate?
The IUPAC name of ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate (CID 114234529) is ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate.
What is the SMILES notation for ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate?
The canonical SMILES for ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate is CCOC(=O)C(C)(N)CCCCSCC(=O)N(C)C.
What is the InChIKey of ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate?
The InChIKey is DBKAGTUBRLVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-5-18-12(17)13(2,14)8-6-7-9-19-10-11(16)15(3)4/h5-10,14H2,1-4H3.
What are the key properties of ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate?
ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate has a molecular weight of 290.43 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate is sourced from PubChem (CID 114234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).