2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid

C8H15NO7S — CID 23347659

IUPAC2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid
SMILESCOCC(OS(C)(=O)=O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO7S/c1-5(10)9-7(8(11)12)6(4-15-2)16-17(3,13)14/h6-7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXKMJWVVFMOXXLK-UHFFFAOYSA-N
MW269.27 g/mol
LogP-1.43
Rot. Bonds7

About 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid

2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid (PubChem CID 23347659) has the molecular formula C8H15NO7S and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid.

Molecular Properties

Compound Name2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid
PubChem CID23347659
Molecular FormulaC8H15NO7S
Molecular Weight269.27 g/mol
Exact Mass269.06
IUPAC Name2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid
SMILESCOCC(OS(C)(=O)=O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO7S/c1-5(10)9-7(8(11)12)6(4-15-2)16-17(3,13)14/h6-7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXKMJWVVFMOXXLK-UHFFFAOYSA-N
XLogP-1.43
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate
CID 10848476
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid
CID 11954488
N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 118873564
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid
CID 62480176
methyl 2-methylsulfonyloxypropanoate
CID 11480830
(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid
CID 97304447
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid?
The IUPAC name of 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid (CID 23347659) is 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid.
What is the SMILES notation for 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid?
The canonical SMILES for 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid is COCC(OS(C)(=O)=O)C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid?
The InChIKey is XKMJWVVFMOXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO7S/c1-5(10)9-7(8(11)12)6(4-15-2)16-17(3,13)14/h6-7H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid?
2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid has a molecular weight of 269.27 g/mol, XLogP of -1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid is sourced from PubChem (CID 23347659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).