2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid

C9H17NO6S — CID 54952165

IUPAC2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)CCCC(=O)OC)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-3-7(9(12)13)10-17(14,15)6-4-5-8(11)16-2/h7,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyLPMVMYZXORBZTC-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.28
Rot. Bonds8

About 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid

2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid (PubChem CID 54952165) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
PubChem CID54952165
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)CCCC(=O)OC)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-3-7(9(12)13)10-17(14,15)6-4-5-8(11)16-2/h7,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyLPMVMYZXORBZTC-UHFFFAOYSA-N
XLogP-0.28
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
CID 104935864
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
methyl 4-(hexan-2-ylsulfamoyl)butanoate
CID 62200961
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
methyl 4-(1-aminopentan-2-ylsulfamoyl)butanoate
CID 65192511
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]hexanoic acid
CID 107145097
methyl 4-(2,2-diethoxyethylsulfamoyl)butanoate
CID 79547273

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid (CID 54952165) is 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)CCCC(=O)OC)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid?
The InChIKey is LPMVMYZXORBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-3-7(9(12)13)10-17(14,15)6-4-5-8(11)16-2/h7,10H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid?
2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 54952165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).