(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid

C12H26N4O4S — CID 70945563

IUPAC(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid
SMILESCN1CCCC1CCNS(=O)(=O)N(C)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)5-7-14-21(19,20)16(2)9-6-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyDOIZSGYNJLPZGQ-DTIOYNMSSA-N
MW322.43 g/mol
LogP-0.96
Rot. Bonds9

About (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid

(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid (PubChem CID 70945563) has the molecular formula C12H26N4O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid
PubChem CID70945563
Molecular FormulaC12H26N4O4S
Molecular Weight322.43 g/mol
Exact Mass322.17
IUPAC Name(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid
SMILESCN1CCCC1CCNS(=O)(=O)N(C)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)5-7-14-21(19,20)16(2)9-6-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyDOIZSGYNJLPZGQ-DTIOYNMSSA-N
XLogP-0.96
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]propanoic acid
CID 67154348
(2S)-2-amino-4-[(7-methyl-1,7-diazaspiro[4.4]nonan-1-yl)sulfonylamino]butanoic acid
CID 67154441
(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-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid
CID 70945356
(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
CID 70945525
2-Amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
CID 70945526
(2S)-2-amino-4-[[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]amino]butanoic acid
CID 70945565
(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
2-Amino-4-(2-pyrrolidin-1-ylethylsulfamoylamino)butanoic acid
CID 70945958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid (CID 70945563) is (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid is CN1CCCC1CCNS(=O)(=O)N(C)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid?
The InChIKey is DOIZSGYNJLPZGQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)5-7-14-21(19,20)16(2)9-6-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid?
(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid has a molecular weight of 322.43 g/mol, XLogP of -0.96, 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-[methyl-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]amino]butanoic acid is sourced from PubChem (CID 70945563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).