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

C29H51N5O16S4 — CID 54503380

IUPAC2-[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
SMILESCC#CCS(=O)ON(C)C(C)C(=O)NO.CC#CCS(=O)ON(C)C(C)C(=O)O.CC#CCS(=O)ONC(C)C(=O)OC.COC(=O)C(C)NOS(C)=O
InChIInChI=1S/C8H14N2O4S.2C8H13NO4S.C5H11NO4S/c1-4-5-6-15(13)14-10(3)7(2)8(11)9-12;1-4-5-6-14(11)13-9-7(2)8(10)12-3;1-4-5-6-14(12)13-9(3)7(2)8(10)11;1-4(5(7)9-2)6-10-11(3)8/h7,12H,6H2,1-3H3,(H,9,11);7,9H,6H2,1-3H3;7H,6H2,1-3H3,(H,10,11);4,6H,1-3H3
InChIKeyYDZSVBHVFIUEFS-UHFFFAOYSA-N
MW854.01 g/mol
LogP-1.44
Rot. Bonds19

About 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

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 (PubChem CID 54503380) has the molecular formula C29H51N5O16S4 and a molecular weight of 854.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54503380
Molecular FormulaC29H51N5O16S4
Molecular Weight854.01 g/mol
Exact Mass853.22
IUPAC Name2-[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
SMILESCC#CCS(=O)ON(C)C(C)C(=O)NO.CC#CCS(=O)ON(C)C(C)C(=O)O.CC#CCS(=O)ONC(C)C(=O)OC.COC(=O)C(C)NOS(C)=O
InChIInChI=1S/C8H14N2O4S.2C8H13NO4S.C5H11NO4S/c1-4-5-6-15(13)14-10(3)7(2)8(11)9-12;1-4-5-6-14(11)13-9-7(2)8(10)12-3;1-4-5-6-14(12)13-9(3)7(2)8(10)11;1-4(5(7)9-2)6-10-11(3)8/h7,12H,6H2,1-3H3,(H,9,11);7,9H,6H2,1-3H3;7H,6H2,1-3H3,(H,10,11);4,6H,1-3H3
InChIKeyYDZSVBHVFIUEFS-UHFFFAOYSA-N
XLogP-1.44
TPSA274.97 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.01
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate
CID 54477851
2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid
CID 54003546
2-(but-2-ynylamino)propanamide
CID 62311148
(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid
CID 127019319
2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
CID 54559702
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
2-[acetyl(methyl)amino]-N-hydroxypropanamide
CID 20680996
methyl 2-methyloct-6-ynoate
CID 102118297
methyl (2S)-2-[[2-[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl-methylamino]acetyl]amino]propanoate
CID 102470041
methyl 2-acetamidohex-4-ynoate
CID 88545057
methyl 4-amino-2-(hydroxycarbamoyl)-4-oxobutanoate
CID 174476888
2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
CID 54002179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCS(=O)ON(C)C(C)C(=O)NO.CC#CCS(=O)ON(C)C(C)C(=O)O.CC#CCS(=O)ONC(C)C(=O)OC.COC(=O)C(C)NOS(C)=O.
What is the InChIKey of 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?
The InChIKey is YDZSVBHVFIUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S.2C8H13NO4S.C5H11NO4S/c1-4-5-6-15(13)14-10(3)7(2)8(11)9-12;1-4-5-6-14(11)13-9-7(2)8(10)12-3;1-4-5-6-14(12)13-9(3)7(2)8(10)11;1-4(5(7)9-2)6-10-11(3)8/h7,12H,6H2,1-3H3,(H,9,11);7,9H,6H2,1-3H3;7H,6H2,1-3H3,(H,10,11);4,6H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 854.01 g/mol, XLogP of -1.44, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54503380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).