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

C9H20N4O4S — CID 70945315

IUPAC(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyIGPVKIKXIRJHTN-QMMMGPOBSA-N
MW280.35 g/mol
LogP-2.13
Rot. Bonds6

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

(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (PubChem CID 70945315) has the molecular formula C9H20N4O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
PubChem CID70945315
Molecular FormulaC9H20N4O4S
Molecular Weight280.35 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyIGPVKIKXIRJHTN-QMMMGPOBSA-N
XLogP-2.13
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 18917911
(2S)-3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 54532915
(2S)-2-amino-4-piperazin-1-ylbutanoic acid
CID 57517372
(2S)-2-amino-4-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]butanoic acid
CID 67154839
(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 67154946
2-Amino-4-(piperazin-1-yl)butanoic acid
CID 67341071
(2S)-2-amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944788
2-Amino-4-(piperazin-1-ylsulfonylamino)butanoic acid
CID 70944789
(2S)-2-amino-3-[(4-methylpiperazin-1-yl)sulfonylamino]propanoic acid
CID 70945285
2-Amino-3-[(4-methylpiperazin-1-yl)sulfonylamino]propanoic acid
CID 70945288
2-Amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945316
(2S)-4-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminobutanoic acid
CID 70945464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (CID 70945315) is (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid is CN1CCN(S(=O)(=O)NCC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is IGPVKIKXIRJHTN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 280.35 g/mol, XLogP of -2.13, 6 rotatable bonds, 3 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)sulfonylamino]butanoic acid is sourced from PubChem (CID 70945315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).