2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid

C10H21N3O5S — CID 70945425

IUPAC2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESNC(CCS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C10H21N3O5S/c11-9(10(15)16)1-8-19(17,18)13-4-2-12(3-5-13)6-7-14/h9,14H,1-8,11H2,(H,15,16)
InChIKeyBVRFCCDZQZEZEZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP-2.27
Rot. Bonds7

About 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid

2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid (PubChem CID 70945425) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
PubChem CID70945425
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESNC(CCS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C10H21N3O5S/c11-9(10(15)16)1-8-19(17,18)13-4-2-12(3-5-13)6-7-14/h9,14H,1-8,11H2,(H,15,16)
InChIKeyBVRFCCDZQZEZEZ-UHFFFAOYSA-N
XLogP-2.27
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid (CID 70945425) is 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid is NC(CCS(=O)(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The InChIKey is BVRFCCDZQZEZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c11-9(10(15)16)1-8-19(17,18)13-4-2-12(3-5-13)6-7-14/h9,14H,1-8,11H2,(H,15,16).
What are the key properties of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid has a molecular weight of 295.36 g/mol, XLogP of -2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 70945425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).