(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid

C8H17N3O4S — CID 67154316

IUPAC(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C8H17N3O4S/c9-7(8(12)13)1-6-16(14,15)11-4-2-10-3-5-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1
InChIKeyIQGKOGGBSMCQLD-ZETCQYMHSA-N
MW251.31 g/mol
LogP-1.98
Rot. Bonds5

About (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid

(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid (PubChem CID 67154316) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid
PubChem CID67154316
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C8H17N3O4S/c9-7(8(12)13)1-6-16(14,15)11-4-2-10-3-5-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1
InChIKeyIQGKOGGBSMCQLD-ZETCQYMHSA-N
XLogP-1.98
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid (CID 67154316) is (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)N1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid?
The InChIKey is IQGKOGGBSMCQLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O4S/c9-7(8(12)13)1-6-16(14,15)11-4-2-10-3-5-11/h7,10H,1-6,9H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid?
(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid has a molecular weight of 251.31 g/mol, XLogP of -1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid is sourced from PubChem (CID 67154316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).