2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid

C12H24N2O4S — CID 106813729

IUPAC2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCC(C)CS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H24N2O4S/c1-10(2)9-19(17,18)14-5-3-4-11(8-14)6-13-7-12(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyMOMTYMYDFZQZKR-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.36
Rot. Bonds7

About 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813729) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813729
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCC(C)CS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H24N2O4S/c1-10(2)9-19(17,18)14-5-3-4-11(8-14)6-13-7-12(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyMOMTYMYDFZQZKR-UHFFFAOYSA-N
XLogP0.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813729) is 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid is CC(C)CS(=O)(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is MOMTYMYDFZQZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)9-19(17,18)14-5-3-4-11(8-14)6-13-7-12(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 292.40 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).