(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid

C9H22N4O4S — CID 89123965

IUPAC(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid
SMILESCN(C)CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C9H22N4O4S/c1-12(2)6-7-13(3)18(16,17)11-5-4-8(10)9(14)15/h8,11H,4-7,10H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyYNNZXZKSWQGRIY-QMMMGPOBSA-N
MW282.37 g/mol
LogP-1.88
Rot. Bonds9

About (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid

(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid (PubChem CID 89123965) has the molecular formula C9H22N4O4S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid
PubChem CID89123965
Molecular FormulaC9H22N4O4S
Molecular Weight282.37 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid
SMILESCN(C)CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C9H22N4O4S/c1-12(2)6-7-13(3)18(16,17)11-5-4-8(10)9(14)15/h8,11H,4-7,10H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyYNNZXZKSWQGRIY-QMMMGPOBSA-N
XLogP-1.88
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid with MolForge

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Related Compounds

(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
(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
(2S)-4-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminobutanoic acid
CID 70945464
4-[(4-Acetylpiperazin-1-yl)sulfonylamino]-2-aminobutanoic acid
CID 70945465
2-Amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 70945703
(2S)-2-amino-4-[[4-(dimethylamino)piperidin-1-yl]sulfonylamino]butanoic acid
CID 70945795
2-Amino-4-[[4-(dimethylamino)piperidin-1-yl]sulfonylamino]butanoic acid
CID 70945797
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylsulfamoylamino)butanoic acid
CID 70945955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid (CID 89123965) is (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid is CN(C)CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid?
The InChIKey is YNNZXZKSWQGRIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H22N4O4S/c1-12(2)6-7-13(3)18(16,17)11-5-4-8(10)9(14)15/h8,11H,4-7,10H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid?
(2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of -1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]butanoic acid is sourced from PubChem (CID 89123965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).