(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid

C6H9IN2O6S — CID 138531927

IUPAC(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)OCI)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C6H9IN2O6S/c1-3-4(8-6(11)15-2-7)5(10)9(3)16(12,13)14/h3-4H,2H2,1H3,(H,8,11)(H,12,13,14)/t3-,4-/m0/s1
InChIKeyYDWASAHVNGRAQN-IMJSIDKUSA-N
MW364.12 g/mol
LogP-0.49
Rot. Bonds3

About (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 138531927) has the molecular formula C6H9IN2O6S and a molecular weight of 364.12 g/mol. Its IUPAC name is (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID138531927
Molecular FormulaC6H9IN2O6S
Molecular Weight364.12 g/mol
Exact Mass363.92
IUPAC Name(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)OCI)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C6H9IN2O6S/c1-3-4(8-6(11)15-2-7)5(10)9(3)16(12,13)14/h3-4H,2H2,1H3,(H,8,11)(H,12,13,14)/t3-,4-/m0/s1
InChIKeyYDWASAHVNGRAQN-IMJSIDKUSA-N
XLogP-0.49
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(methylamino)-4-oxoazetidine-1-sulfonic acid
CID 54543869
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 15458133
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 88511334
3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 159927921
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 175568359
(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
CID 70390987
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 91084153
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate
CID 142026975

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 138531927) is (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)OCI)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is YDWASAHVNGRAQN-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9IN2O6S/c1-3-4(8-6(11)15-2-7)5(10)9(3)16(12,13)14/h3-4H,2H2,1H3,(H,8,11)(H,12,13,14)/t3-,4-/m0/s1.
What are the key properties of (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 364.12 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 138531927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).