(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C12H16N4O6S2 — CID 15458133

IUPAC(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)/C(=N/OCCN)c2cccs2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C12H16N4O6S2/c1-7-9(12(18)16(7)24(19,20)21)14-11(17)10(15-22-5-4-13)8-3-2-6-23-8/h2-3,6-7,9H,4-5,13H2,1H3,(H,14,17)(H,19,20,21)/b15-10+/t7-,9-/m0/s1
InChIKeyHKUOEDFJURCCPH-QVILGYTCSA-N
MW376.42 g/mol
LogP-1.05
Rot. Bonds7

About (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 15458133) has the molecular formula C12H16N4O6S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID15458133
Molecular FormulaC12H16N4O6S2
Molecular Weight376.42 g/mol
Exact Mass376.05
IUPAC Name(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](NC(=O)/C(=N/OCCN)c2cccs2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C12H16N4O6S2/c1-7-9(12(18)16(7)24(19,20)21)14-11(17)10(15-22-5-4-13)8-3-2-6-23-8/h2-3,6-7,9H,4-5,13H2,1H3,(H,14,17)(H,19,20,21)/b15-10+/t7-,9-/m0/s1
InChIKeyHKUOEDFJURCCPH-QVILGYTCSA-N
XLogP-1.05
TPSA151.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 5482495
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
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 56613575
3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 123673373
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 78144848
(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 138531927
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 123513755
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 57226874
3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 88627317
(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411402
(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
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 88511334

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 15458133) is (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)/C(=N/OCCN)c2cccs2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is HKUOEDFJURCCPH-QVILGYTCSA-N. The full InChI is InChI=1S/C12H16N4O6S2/c1-7-9(12(18)16(7)24(19,20)21)14-11(17)10(15-22-5-4-13)8-3-2-6-23-8/h2-3,6-7,9H,4-5,13H2,1H3,(H,14,17)(H,19,20,21)/b15-10+/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 376.42 g/mol, XLogP of -1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 15458133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).