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

C8H20N4O4S — CID 87289604

IUPAC(2S)-2-amino-3-[2-(dimethylamino)ethyl-(methylsulfamoyl)amino]propanoic acid
SMILESCNS(=O)(=O)N(CCN(C)C)C[C@H](N)C(=O)O
InChIInChI=1S/C8H20N4O4S/c1-10-17(15,16)12(5-4-11(2)3)6-7(9)8(13)14/h7,10H,4-6,9H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyWMFJJYXZDFKNQI-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 87289604) 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 CID87289604
Molecular FormulaC8H20N4O4S
Molecular Weight268.34 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-amino-3-[2-(dimethylamino)ethyl-(methylsulfamoyl)amino]propanoic acid
SMILESCNS(=O)(=O)N(CCN(C)C)C[C@H](N)C(=O)O
InChIInChI=1S/C8H20N4O4S/c1-10-17(15,16)12(5-4-11(2)3)6-7(9)8(13)14/h7,10H,4-6,9H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKeyWMFJJYXZDFKNQI-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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Related Compounds

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CID 10728321
3-(Diethylamino)-L-alanine
CID 45082335
Nickel(2+) 2-amino-3-(methylamino)propanoate--3-(methylamino)alanine (1/2/1)
CID 138397707
3-[2-[2-Aminopropyl(2-carboxyethyl)amino]propylamino]propanoic acid
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3-[2-Aminopropyl(2-carboxyethyl)amino]propanoic acid
CID 21426944
3-Amino-2-(dimethylsulfamoylamino)propanoic acid
CID 23223724
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CID 49763610
2-Amino-3-(dimethylsulfamoylamino)propanoic acid
CID 53905249
(2R)-2-amino-3-[bis(2-aminoethyl)amino]propanoic acid
CID 58210404
2-[Bis(carboxymethyl)amino]-3-(ethylamino)propanoic acid
CID 59344492
(2S)-2-amino-3-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]propanoic acid
CID 67154348
(2S)-2-amino-3-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]propanoic acid
CID 67154468

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 87289604) 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 CNS(=O)(=O)N(CCN(C)C)C[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 WMFJJYXZDFKNQI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H20N4O4S/c1-10-17(15,16)12(5-4-11(2)3)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 87289604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).