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

C10H18N2O6S — CID 106813717

IUPAC2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)CC(=O)O)C1
InChIInChI=1S/C10H18N2O6S/c13-9(14)5-11-4-8-2-1-3-12(6-8)19(17,18)7-10(15)16/h8,11H,1-7H2,(H,13,14)(H,15,16)
InChIKeyVBLVRUJSUZVVLK-UHFFFAOYSA-N
MW294.33 g/mol
LogP-1.21
Rot. Bonds7

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

2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813717) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813717
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)CC(=O)O)C1
InChIInChI=1S/C10H18N2O6S/c13-9(14)5-11-4-8-2-1-3-12(6-8)19(17,18)7-10(15)16/h8,11H,1-7H2,(H,13,14)(H,15,16)
InChIKeyVBLVRUJSUZVVLK-UHFFFAOYSA-N
XLogP-1.21
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813717) is 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(S(=O)(=O)CC(=O)O)C1.
What is the InChIKey of 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is VBLVRUJSUZVVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c13-9(14)5-11-4-8-2-1-3-12(6-8)19(17,18)7-10(15)16/h8,11H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 294.33 g/mol, XLogP of -1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).