ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate

C11H23NO3S — CID 63855424

IUPACethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSCCCOC
InChIInChI=1S/C11H23NO3S/c1-4-15-10(13)11(2,12)6-9-16-8-5-7-14-3/h4-9,12H2,1-3H3
InChIKeyVSCBSMKFVIMYHE-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.43
Rot. Bonds9

About ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate

ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate (PubChem CID 63855424) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
PubChem CID63855424
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSCCCOC
InChIInChI=1S/C11H23NO3S/c1-4-15-10(13)11(2,12)6-9-16-8-5-7-14-3/h4-9,12H2,1-3H3
InChIKeyVSCBSMKFVIMYHE-UHFFFAOYSA-N
XLogP1.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.43
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

methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
CID 114234529
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
4-(3-methoxypropylsulfanyl)-2,2-dimethylbutan-1-amine
CID 65249124
2-(3-methoxypropoxy)ethyl 2-amino-2-methylpentanoate
CID 103178593
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl 2-amino-5-(3,3-dimethylbutoxy)-2-methylpentanoate
CID 66225205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate?
The IUPAC name of ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate (CID 63855424) is ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate is CCOC(=O)C(C)(N)CCSCCCOC.
What is the InChIKey of ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate?
The InChIKey is VSCBSMKFVIMYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-15-10(13)11(2,12)6-9-16-8-5-7-14-3/h4-9,12H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate?
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate has a molecular weight of 249.38 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate is sourced from PubChem (CID 63855424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).