ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate

C13H27NO2S — CID 107756236

IUPACethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(N)CCCSCCC(C)C
InChIInChI=1S/C13H27NO2S/c1-5-16-12(15)13(4,14)8-6-9-17-10-7-11(2)3/h11H,5-10,14H2,1-4H3
InChIKeyLVDVFKNKFHNNEY-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.83
Rot. Bonds9

About ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate

ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate (PubChem CID 107756236) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
PubChem CID107756236
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(N)CCCSCCC(C)C
InChIInChI=1S/C13H27NO2S/c1-5-16-12(15)13(4,14)8-6-9-17-10-7-11(2)3/h11H,5-10,14H2,1-4H3
InChIKeyLVDVFKNKFHNNEY-UHFFFAOYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylpentanoate
CID 57046122
Ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
CID 21198376
[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
CID 87427642
Ethyl 2-(tert-butylsulfanylmethyl)-2-isocyanato-3-methylpentanoate
CID 117687213
Ethyl 2-(tert-butylsulfanylmethyl)-2-isocyanatopentanoate
CID 117687214
Ethyl 2-(tert-butylsulfanylmethyl)-2-isocyanato-4-methylpentanoate
CID 117687217
ethyl (2S)-2-(tert-butylsulfanylmethyl)-2-isocyanato-4-methylpentanoate
CID 117687376
ethyl (2S)-2-(tert-butylsulfanylmethyl)-2-isocyanatopentanoate
CID 117687385
ethyl (2S)-2-(tert-butylsulfanylmethyl)-2-isocyanato-3-methylpentanoate
CID 117687387
Ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate
CID 152682825
Propan-2-yl 2-amino-4-methyl-3-propan-2-ylsulfanylpentanoate
CID 153389529
Ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate
CID 153389535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate (CID 107756236) is ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate is CCOC(=O)C(C)(N)CCCSCCC(C)C.
What is the InChIKey of ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate?
The InChIKey is LVDVFKNKFHNNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-16-12(15)13(4,14)8-6-9-17-10-7-11(2)3/h11H,5-10,14H2,1-4H3.
What are the key properties of ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate?
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate has a molecular weight of 261.43 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate is sourced from PubChem (CID 107756236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).