[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid

C5H9NO6S — CID 74083845

IUPAC[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid
SMILESCOC(=O)C(C)NC(=O)S(=O)(=O)O
InChIInChI=1S/C5H9NO6S/c1-3(4(7)12-2)6-5(8)13(9,10)11/h3H,1-2H3,(H,6,8)(H,9,10,11)
InChIKeyQVHBXTSPFMZGGN-UHFFFAOYSA-N
MW211.19 g/mol
LogP-0.85
Rot. Bonds2

About [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid

[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid (PubChem CID 74083845) has the molecular formula C5H9NO6S and a molecular weight of 211.19 g/mol. Its IUPAC name is [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid.

Molecular Properties

Compound Name[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid
PubChem CID74083845
Molecular FormulaC5H9NO6S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid
SMILESCOC(=O)C(C)NC(=O)S(=O)(=O)O
InChIInChI=1S/C5H9NO6S/c1-3(4(7)12-2)6-5(8)13(9,10)11/h3H,1-2H3,(H,6,8)(H,9,10,11)
InChIKeyQVHBXTSPFMZGGN-UHFFFAOYSA-N
XLogP-0.85
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61265011
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
methyl (2S)-2-(fluoroamino)propanoate
CID 141384142
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
methyl 2-(ethylcarbamoylamino)propanoate
CID 60980356
methyl 2-(3-methoxyprop-1-en-2-ylamino)propanoate
CID 166967471

Frequently Asked Questions

What is the IUPAC name of [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid?
The IUPAC name of [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid (CID 74083845) is [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid.
What is the SMILES notation for [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid?
The canonical SMILES for [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid is COC(=O)C(C)NC(=O)S(=O)(=O)O.
What is the InChIKey of [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid?
The InChIKey is QVHBXTSPFMZGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6S/c1-3(4(7)12-2)6-5(8)13(9,10)11/h3H,1-2H3,(H,6,8)(H,9,10,11).
What are the key properties of [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid?
[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid has a molecular weight of 211.19 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid is sourced from PubChem (CID 74083845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).