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

C10H21N3O5S — CID 67154418

IUPAC(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESN[C@@H](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)/t9-/m0/s1
InChIKeyBVRFCCDZQZEZEZ-VIFPVBQESA-N
MW295.36 g/mol
LogP-2.27
Rot. Bonds7

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

(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid (PubChem CID 67154418) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
PubChem CID67154418
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESN[C@@H](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)/t9-/m0/s1
InChIKeyBVRFCCDZQZEZEZ-VIFPVBQESA-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 (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid (CID 67154418) is (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
The InChIKey is BVRFCCDZQZEZEZ-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid?
(2S)-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 (2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 67154418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).