pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate

C11H23NO2S — CID 142433111

IUPACpentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)[C@H](CCSC)NC
InChIInChI=1S/C11H23NO2S/c1-4-5-6-8-14-11(13)10(12-2)7-9-15-3/h10,12H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyYCDCRNQLQQQZNE-JTQLQIEISA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds9

About pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate

pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate (PubChem CID 142433111) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
PubChem CID142433111
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namepentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)[C@H](CCSC)NC
InChIInChI=1S/C11H23NO2S/c1-4-5-6-8-14-11(13)10(12-2)7-9-15-3/h10,12H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyYCDCRNQLQQQZNE-JTQLQIEISA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
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

Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride
CID 85616588
N-acetyl-L-methionine ethyl ester
CID 7018240
propyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 13783241
2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium
CID 57431463
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 23436119
Octyl N-acetyl-DL-methionate
CID 44146550
octyl (2S)-2-acetamido-4-methylsulfanylbutanoate
CID 49784475
Ethyl N-acetylmethioninate
CID 589301
Propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate
CID 589665
Methionine, butyl ester
CID 6426963
Methionine propyl ester
CID 10313478
L-Methionine, N-(1-methylethyl)-, 1-methylethyl ester
CID 22216949

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The IUPAC name of pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate (CID 142433111) is pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate is CCCCCOC(=O)[C@H](CCSC)NC.
What is the InChIKey of pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The InChIKey is YCDCRNQLQQQZNE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-5-6-8-14-11(13)10(12-2)7-9-15-3/h10,12H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 142433111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).