(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid

C8H20N4O4S — CID 87289600

IUPAC(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid
SMILESCN(C)CCN(C)S(=O)(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C8H20N4O4S/c1-11(2)4-5-12(3)17(15,16)10-6-7(9)8(13)14/h7,10H,4-6,9H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyQXJPDUNRLVIGRN-ZETCQYMHSA-N
MW268.34 g/mol
LogP-2.27
Rot. Bonds8

About (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid

(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid (PubChem CID 87289600) has the molecular formula C8H20N4O4S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid
PubChem CID87289600
Molecular FormulaC8H20N4O4S
Molecular Weight268.34 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid
SMILESCN(C)CCN(C)S(=O)(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C8H20N4O4S/c1-11(2)4-5-12(3)17(15,16)10-6-7(9)8(13)14/h7,10H,4-6,9H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyQXJPDUNRLVIGRN-ZETCQYMHSA-N
XLogP-2.27
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid (CID 87289600) is (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid is CN(C)CCN(C)S(=O)(=O)NC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid?
The InChIKey is QXJPDUNRLVIGRN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H20N4O4S/c1-11(2)4-5-12(3)17(15,16)10-6-7(9)8(13)14/h7,10H,4-6,9H2,1-3H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid?
(2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of -2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-(dimethylamino)ethyl-methylsulfamoyl]amino]propanoic acid is sourced from PubChem (CID 87289600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).