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

C10H22N4O5S — CID 67154839

IUPAC(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C10H22N4O5S/c11-9(10(16)17)1-2-12-20(18,19)14-5-3-13(4-6-14)7-8-15/h9,12,15H,1-8,11H2,(H,16,17)/t9-/m0/s1
InChIKeyYMUXYWDMNWAFTF-VIFPVBQESA-N
MW310.38 g/mol
LogP-2.77
Rot. Bonds8

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

(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid (PubChem CID 67154839) has the molecular formula C10H22N4O5S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid
PubChem CID67154839
Molecular FormulaC10H22N4O5S
Molecular Weight310.38 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C10H22N4O5S/c11-9(10(16)17)1-2-12-20(18,19)14-5-3-13(4-6-14)7-8-15/h9,12,15H,1-8,11H2,(H,16,17)/t9-/m0/s1
InChIKeyYMUXYWDMNWAFTF-VIFPVBQESA-N
XLogP-2.77
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-(morpholin-4-ylsulfonylamino)butanoic acid
CID 67154218
2-Amino-4-(morpholin-4-ylsulfonylamino)butanoic acid
CID 67154221
(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid
CID 67154524
(2S)-2-amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944788
2-Amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944789
(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945315
2-Amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945316
2-Amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid
CID 70945454
(2S)-4-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminobutanoic acid
CID 70945464
4-[(4-Acetylpiperazin-1-yl)sulfonylamino]-2-aminobutanoic acid
CID 70945465
(2S)-2-amino-4-(2-morpholin-4-ylethylsulfamoylamino)butanoic acid
CID 70945583
2-Amino-4-(2-morpholin-4-ylethylsulfamoylamino)butanoic acid
CID 70945584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid (CID 67154839) is (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid is N[C@@H](CCNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid?
The InChIKey is YMUXYWDMNWAFTF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N4O5S/c11-9(10(16)17)1-2-12-20(18,19)14-5-3-13(4-6-14)7-8-15/h9,12,15H,1-8,11H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid?
(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid has a molecular weight of 310.38 g/mol, XLogP of -2.77, 8 rotatable bonds, 4 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]sulfonylamino]butanoic acid is sourced from PubChem (CID 67154839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).