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

C13H26N2O5S — CID 106813767

IUPAC2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C13H26N2O5S/c1-11(2)20-6-7-21(18,19)15-5-3-4-12(10-15)8-14-9-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyHZBKDLNKHMARLH-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.13
Rot. Bonds9

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

2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813767) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813767
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C13H26N2O5S/c1-11(2)20-6-7-21(18,19)15-5-3-4-12(10-15)8-14-9-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyHZBKDLNKHMARLH-UHFFFAOYSA-N
XLogP0.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
CID 79594109
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
2-[[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726
2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727075
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813775
N-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 55258778
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 79594313
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
2-[3-[(carboxymethylamino)methyl]piperidin-1-yl]propanoic acid
CID 106813990

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813767) is 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is CC(C)OCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is HZBKDLNKHMARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-11(2)20-6-7-21(18,19)15-5-3-4-12(10-15)8-14-9-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 322.43 g/mol, XLogP of 0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).