methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate

C10H20N2O6S — CID 140533565

IUPACmethyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
SMILESCOC(=O)CCC(N)OS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C10H20N2O6S/c1-8(13)12-6-3-7-19(15,16)18-9(11)4-5-10(14)17-2/h9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeySNGYNWJITZQDGK-UHFFFAOYSA-N
MW296.34 g/mol
LogP-0.90
Rot. Bonds9

About methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate

methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate (PubChem CID 140533565) has the molecular formula C10H20N2O6S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
PubChem CID140533565
Molecular FormulaC10H20N2O6S
Molecular Weight296.34 g/mol
Exact Mass296.10
IUPAC Namemethyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
SMILESCOC(=O)CCC(N)OS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C10H20N2O6S/c1-8(13)12-6-3-7-19(15,16)18-9(11)4-5-10(14)17-2/h9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeySNGYNWJITZQDGK-UHFFFAOYSA-N
XLogP-0.90
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
CID 87423020
2-methoxy-N-(3-sulfamoylpropyl)propanamide
CID 115589849
formic acid;methyl 7-acetamidoheptanoate
CID 145029854
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
CID 87422987
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
methyl 3-sulfamoylpropanoate
CID 16787339
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate?
The IUPAC name of methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate (CID 140533565) is methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate.
What is the SMILES notation for methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate?
The canonical SMILES for methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate is COC(=O)CCC(N)OS(=O)(=O)CCCNC(C)=O.
What is the InChIKey of methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate?
The InChIKey is SNGYNWJITZQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-8(13)12-6-3-7-19(15,16)18-9(11)4-5-10(14)17-2/h9H,3-7,11H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate?
methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate has a molecular weight of 296.34 g/mol, XLogP of -0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate is sourced from PubChem (CID 140533565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).