(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid

C10H24N4O4S — CID 89123897

IUPAC(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid
SMILESCNS(=O)(=O)N(CCCN(C)C)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H24N4O4S/c1-12-19(17,18)14(7-4-6-13(2)3)8-5-9(11)10(15)16/h9,12H,4-8,11H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeySXDNEUVXQVGSQY-VIFPVBQESA-N
MW296.39 g/mol
LogP-1.49
Rot. Bonds10

About (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid

(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid (PubChem CID 89123897) has the molecular formula C10H24N4O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid
PubChem CID89123897
Molecular FormulaC10H24N4O4S
Molecular Weight296.39 g/mol
Exact Mass296.15
IUPAC Name(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid
SMILESCNS(=O)(=O)N(CCCN(C)C)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H24N4O4S/c1-12-19(17,18)14(7-4-6-13(2)3)8-5-9(11)10(15)16/h9,12H,4-8,11H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeySXDNEUVXQVGSQY-VIFPVBQESA-N
XLogP-1.49
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[3-fluoropropyl(methyl)amino]butanoic acid
CID 170124352
2-Amino-4-[di(propan-2-yl)amino]butanoic acid
CID 12833059
2-Amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
CID 14134939
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxyethyl]-methylamino]propyl]amino]butanoic acid
CID 14134940
4-Amino-2-(diethylamino)butanoic acid
CID 23009776
2-Amino-4-(diethylamino)butanoic acid
CID 24689443
(2S)-2-Amino-4-(diethylamino)butanoic acid
CID 28169010
2-Amino-4-[ethyl(propyl)amino]butanoic acid
CID 63027675
2-Amino-4-[ethyl(methyl)amino]butanoic acid
CID 63030178
4-[3-Aminopropyl(propan-2-yl)amino]butanoic acid
CID 63654781
(2S)-2-amino-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 67154518
2-Amino-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 67154519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid (CID 89123897) is (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid is CNS(=O)(=O)N(CCCN(C)C)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid?
The InChIKey is SXDNEUVXQVGSQY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H24N4O4S/c1-12-19(17,18)14(7-4-6-13(2)3)8-5-9(11)10(15)16/h9,12H,4-8,11H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid?
(2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid has a molecular weight of 296.39 g/mol, XLogP of -1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(dimethylamino)propyl-(methylsulfamoyl)amino]butanoic acid is sourced from PubChem (CID 89123897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).