(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid

C9H19N3O4S — CID 67154384

IUPAC(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCN1CCN(S(=O)(=O)CC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H19N3O4S/c1-11-3-5-12(6-4-11)17(15,16)7-2-8(10)9(13)14/h8H,2-7,10H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyKLDYPLVJVKPNQO-QMMMGPOBSA-N
MW265.33 g/mol
LogP-1.63
Rot. Bonds5

About (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid

(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid (PubChem CID 67154384) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid
PubChem CID67154384
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Name(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCN1CCN(S(=O)(=O)CC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H19N3O4S/c1-11-3-5-12(6-4-11)17(15,16)7-2-8(10)9(13)14/h8H,2-7,10H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyKLDYPLVJVKPNQO-QMMMGPOBSA-N
XLogP-1.63
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid (CID 67154384) is (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid is CN1CCN(S(=O)(=O)CC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid?
The InChIKey is KLDYPLVJVKPNQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-11-3-5-12(6-4-11)17(15,16)7-2-8(10)9(13)14/h8H,2-7,10H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid?
(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of -1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 67154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).