methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate

C8H17NO2S — CID 11819881

IUPACmethyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
SMILESCOC(=O)[C@@](C)(N)CCCSC
InChIInChI=1S/C8H17NO2S/c1-8(9,7(10)11-2)5-4-6-12-3/h4-6,9H2,1-3H3/t8-/m0/s1
InChIKeyTUCMGAAFMBRMBQ-QMMMGPOBSA-N
MW191.30 g/mol
LogP1.02
Rot. Bonds5

About methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate

methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate (PubChem CID 11819881) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
PubChem CID11819881
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namemethyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
SMILESCOC(=O)[C@@](C)(N)CCCSC
InChIInChI=1S/C8H17NO2S/c1-8(9,7(10)11-2)5-4-6-12-3/h4-6,9H2,1-3H3/t8-/m0/s1
InChIKeyTUCMGAAFMBRMBQ-QMMMGPOBSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.02
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

2-Amino-2-methyl-4-methylsulfanyl-pentanoic acid
CID 44293666
Methyl 2-amino-2-methyl-4-methylsulfanylbutanoate
CID 18474590
Ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
CID 21198376
2-Amino-2-(2-methylsulfanylethyl)pentanoic acid
CID 22102457
alpha-Methyl methionine methyl ester
CID 22944438
methyl (2R)-2-amino-2-methyl-4-methylsulfanylbutanoate
CID 59899471
[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
CID 87427642
Methyl 2-(tert-butylsulfanylmethyl)-2-isocyanatopentanoate
CID 117687229
methyl (2S)-2-(tert-butylsulfanylmethyl)-2-isocyanatopentanoate
CID 117687367
Propanoyl 2-amino-2-ethyl-4-methylsulfanylbutanoate
CID 140350645
Ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate
CID 152682825
methyl (2S)-2-amino-4-methyl-4-methylsulfanylpentanoate
CID 169835944

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate?
The IUPAC name of methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate (CID 11819881) is methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate is COC(=O)[C@@](C)(N)CCCSC.
What is the InChIKey of methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate?
The InChIKey is TUCMGAAFMBRMBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(9,7(10)11-2)5-4-6-12-3/h4-6,9H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate?
methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate has a molecular weight of 191.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate is sourced from PubChem (CID 11819881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).