[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate

C7H15N3O5S — CID 54477851

IUPAC[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate
SMILESCC(=O)NCS(=O)ON(C)C(C)C(=O)NO
InChIInChI=1S/C7H15N3O5S/c1-5(7(12)9-13)10(3)15-16(14)4-8-6(2)11/h5,13H,4H2,1-3H3,(H,8,11)(H,9,12)
InChIKeyJJOFEGKOZSJWBG-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.50
Rot. Bonds6

About [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate

[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate (PubChem CID 54477851) has the molecular formula C7H15N3O5S and a molecular weight of 253.28 g/mol. Its IUPAC name is [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate.

Molecular Properties

Compound Name[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate
PubChem CID54477851
Molecular FormulaC7H15N3O5S
Molecular Weight253.28 g/mol
Exact Mass253.07
IUPAC Name[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate
SMILESCC(=O)NCS(=O)ON(C)C(C)C(=O)NO
InChIInChI=1S/C7H15N3O5S/c1-5(7(12)9-13)10(3)15-16(14)4-8-6(2)11/h5,13H,4H2,1-3H3,(H,8,11)(H,9,12)
InChIKeyJJOFEGKOZSJWBG-UHFFFAOYSA-N
XLogP-1.50
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[but-2-ynylsulfinyloxy(methyl)amino]propanoic acid;[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] but-2-yne-1-sulfinate;methyl 2-(but-2-ynylsulfinyloxyamino)propanoate;methyl 2-(methylsulfinyloxyamino)propanoate
CID 54503380
2-[acetyl(methyl)amino]-N-hydroxypropanamide
CID 20680996
2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid
CID 54003546
2-[ethylsulfonyl(methyl)amino]-N-hydroxypropanamide
CID 59950844
N-[1-(hydroxyamino)-1-oxopropan-2-yl]-N,2-dimethylpropanamide
CID 18729408
2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
CID 54559702
ethane;N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 163258584
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
N-(3-acetamido-2-methylpropyl)acetamide
CID 20588188
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
N-(2-methoxypropyl)acetamide
CID 90876780

Frequently Asked Questions

What is the IUPAC name of [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate?
The IUPAC name of [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate (CID 54477851) is [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate.
What is the SMILES notation for [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate?
The canonical SMILES for [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate is CC(=O)NCS(=O)ON(C)C(C)C(=O)NO.
What is the InChIKey of [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate?
The InChIKey is JJOFEGKOZSJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O5S/c1-5(7(12)9-13)10(3)15-16(14)4-8-6(2)11/h5,13H,4H2,1-3H3,(H,8,11)(H,9,12).
What are the key properties of [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate?
[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate has a molecular weight of 253.28 g/mol, XLogP of -1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate is sourced from PubChem (CID 54477851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).