(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid

C10H20N2O4S — CID 67154810

IUPAC(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(2)5-3-6-12(10)17(15,16)7-4-8(11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyNIEJPTLIMIXTQB-QMMMGPOBSA-N
MW264.35 g/mol
LogP-0.01
Rot. Bonds5

About (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid

(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid (PubChem CID 67154810) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid
PubChem CID67154810
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(2)5-3-6-12(10)17(15,16)7-4-8(11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyNIEJPTLIMIXTQB-QMMMGPOBSA-N
XLogP-0.01
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-pyrrolidin-1-ylsulfonylbutanoic acid
CID 67154353
(2R)-2-amino-3-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]propanoic acid
CID 67154831
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylsulfamoyl)butanoic acid
CID 67154868
(2S)-2-amino-4-[(7-methyl-1,7-diazaspiro[4.4]nonan-1-yl)sulfonyl]butanoic acid
CID 68307398
2-(6-Aminohexyl)-1,1-dioxo-1,2-thiazolidine-3-carboxylic acid
CID 69644951
(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid
CID 70945356
2-Amino-4-(2-pyrrolidin-1-ylethylsulfamoyl)butanoic acid
CID 70945376
2-Amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid
CID 70945484
(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
(2R)-2-amino-3-[(7-methyl-1,7-diazaspiro[4.4]nonan-1-yl)sulfonyl]propanoic acid
CID 70945756
(2R)-2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 70945762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid (CID 67154810) is (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid is CC1(C)CCCN1S(=O)(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid?
The InChIKey is NIEJPTLIMIXTQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-10(2)5-3-6-12(10)17(15,16)7-4-8(11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid?
(2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 67154810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).