2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

C8H17N3O4S — CID 70945750

IUPAC2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCN1CCN(S(=O)(=O)CC(N)C(=O)O)CC1
InChIInChI=1S/C8H17N3O4S/c1-10-2-4-11(5-3-10)16(14,15)6-7(9)8(12)13/h7H,2-6,9H2,1H3,(H,12,13)
InChIKeyGVPKCTIYEOUWJC-UHFFFAOYSA-N
MW251.31 g/mol
LogP-2.02
Rot. Bonds4

About 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 70945750) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID70945750
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCN1CCN(S(=O)(=O)CC(N)C(=O)O)CC1
InChIInChI=1S/C8H17N3O4S/c1-10-2-4-11(5-3-10)16(14,15)6-7(9)8(12)13/h7H,2-6,9H2,1H3,(H,12,13)
InChIKeyGVPKCTIYEOUWJC-UHFFFAOYSA-N
XLogP-2.02
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (CID 70945750) is 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is CN1CCN(S(=O)(=O)CC(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is GVPKCTIYEOUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-10-2-4-11(5-3-10)16(14,15)6-7(9)8(12)13/h7H,2-6,9H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 251.31 g/mol, XLogP of -2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 70945750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).