(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid

C12H24N2O4S2 — CID 106442246

IUPAC(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCC1CCCN(S(C)(=O)=O)C1)[C@H](N)C(=O)O
InChIInChI=1S/C12H24N2O4S2/c1-12(2,10(13)11(15)16)19-8-9-5-4-6-14(7-9)20(3,17)18/h9-10H,4-8,13H2,1-3H3,(H,15,16)/t9?,10-/m1/s1
InChIKeyLDFBCOUQYJGYIO-QVDQXJPCSA-N
MW324.47 g/mol
LogP0.58
Rot. Bonds6

About (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid

(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid (PubChem CID 106442246) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
PubChem CID106442246
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Name(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCC1CCCN(S(C)(=O)=O)C1)[C@H](N)C(=O)O
InChIInChI=1S/C12H24N2O4S2/c1-12(2,10(13)11(15)16)19-8-9-5-4-6-14(7-9)20(3,17)18/h9-10H,4-8,13H2,1-3H3,(H,15,16)/t9?,10-/m1/s1
InChIKeyLDFBCOUQYJGYIO-QVDQXJPCSA-N
XLogP0.58
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate
CID 79611199
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine
CID 79619573
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
CID 79622466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid (CID 106442246) is (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid is CC(C)(SCC1CCCN(S(C)(=O)=O)C1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is LDFBCOUQYJGYIO-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-12(2,10(13)11(15)16)19-8-9-5-4-6-14(7-9)20(3,17)18/h9-10H,4-8,13H2,1-3H3,(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid?
(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 324.47 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106442246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).