methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate

C12H24N2O2S — CID 57230998

IUPACmethyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NCC1CCNCC1
InChIInChI=1S/C12H24N2O2S/c1-16-12(15)11(5-8-17-2)14-9-10-3-6-13-7-4-10/h10-11,13-14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyOUDUAHOVCPXYKW-NSHDSACASA-N
MW260.40 g/mol
LogP0.87
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate

methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate (PubChem CID 57230998) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate
PubChem CID57230998
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NCC1CCNCC1
InChIInChI=1S/C12H24N2O2S/c1-16-12(15)11(5-8-17-2)14-9-10-3-6-13-7-4-10/h10-11,13-14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyOUDUAHOVCPXYKW-NSHDSACASA-N
XLogP0.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-[(4-Methyl-piperidine-1-carbonyl)-amino]-4-methylsulfanyl-butyric acid methyl ester
CID 2033177
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
Methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
CID 14321623
methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 15283806
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
CID 18654159
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160
methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654161
Methyl 2-(isobutylamino)-4-(methylsulphanyl)butanoate
CID 18786187
Methyl 2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 19437216
Methyl 2-[(2-amino-3-methylpentyl)amino]-4-methylsulfanylbutanoate
CID 19739660
Methyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 22592885

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate (CID 57230998) is methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate is COC(=O)[C@H](CCSC)NCC1CCNCC1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate?
The InChIKey is OUDUAHOVCPXYKW-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-16-12(15)11(5-8-17-2)14-9-10-3-6-13-7-4-10/h10-11,13-14H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate?
methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate has a molecular weight of 260.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate is sourced from PubChem (CID 57230998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).