2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid

C9H22N4O4S — CID 89124193

IUPAC2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid
SMILESCN(C)CCCNS(=O)(=O)NCCC(N)C(=O)O
InChIInChI=1S/C9H22N4O4S/c1-13(2)7-3-5-11-18(16,17)12-6-4-8(10)9(14)15/h8,11-12H,3-7,10H2,1-2H3,(H,14,15)
InChIKeyLABHSFZLDRNCOH-UHFFFAOYSA-N
MW282.37 g/mol
LogP-1.84
Rot. Bonds10

About 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid

2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid (PubChem CID 89124193) has the molecular formula C9H22N4O4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid
PubChem CID89124193
Molecular FormulaC9H22N4O4S
Molecular Weight282.37 g/mol
Exact Mass282.14
IUPAC Name2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid
SMILESCN(C)CCCNS(=O)(=O)NCCC(N)C(=O)O
InChIInChI=1S/C9H22N4O4S/c1-13(2)7-3-5-11-18(16,17)12-6-4-8(10)9(14)15/h8,11-12H,3-7,10H2,1-2H3,(H,14,15)
InChIKeyLABHSFZLDRNCOH-UHFFFAOYSA-N
XLogP-1.84
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-2-Amino-4-(dimethylamino)butanoic acid
CID 28175923
2-Amino-4-[di(propan-2-yl)amino]butanoic acid
CID 12833059
2-Amino-4-(dimethylamino)butanoic acid
CID 13040926
2-Amino-4-(diethylamino)butanoic acid
CID 24689443
(2S)-2-Amino-4-(diethylamino)butanoic acid
CID 28169010
(2R)-2-Amino-4-(dimethylamino)butanoic acid
CID 28175920
2-Amino-4-[ethyl(propyl)amino]butanoic acid
CID 63027675
2-Amino-4-[ethyl(methyl)amino]butanoic acid
CID 63030178
(2S)-2-amino-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 67154518
2-Amino-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 67154519
(2S)-2-amino-4-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]butanoic acid
CID 67154946
(2S)-2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945315

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid?
The IUPAC name of 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid (CID 89124193) is 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid is CN(C)CCCNS(=O)(=O)NCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid?
The InChIKey is LABHSFZLDRNCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4O4S/c1-13(2)7-3-5-11-18(16,17)12-6-4-8(10)9(14)15/h8,11-12H,3-7,10H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid?
2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of -1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(dimethylamino)propylsulfamoylamino]butanoic acid is sourced from PubChem (CID 89124193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).