2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C16H20N6O5S2 — CID 88601749

IUPAC2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)NC1C(=O)N2C=C(CN)CS[C@@H]12)c1csc(N)n1)C(=O)O
InChIInChI=1S/C16H20N6O5S2/c1-16(2,14(25)26)27-21-9(8-6-29-15(18)19-8)11(23)20-10-12(24)22-4-7(3-17)5-28-13(10)22/h4,6,10,13H,3,5,17H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/b21-9-/t10?,13-/m0/s1
InChIKeyQONUWWYALWDLDS-IJRUUKRPSA-N
MW440.51 g/mol
LogP-0.45
Rot. Bonds7

About 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88601749) has the molecular formula C16H20N6O5S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID88601749
Molecular FormulaC16H20N6O5S2
Molecular Weight440.51 g/mol
Exact Mass440.09
IUPAC Name2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)NC1C(=O)N2C=C(CN)CS[C@@H]12)c1csc(N)n1)C(=O)O
InChIInChI=1S/C16H20N6O5S2/c1-16(2,14(25)26)27-21-9(8-6-29-15(18)19-8)11(23)20-10-12(24)22-4-7(3-17)5-28-13(10)22/h4,6,10,13H,3,5,17H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/b21-9-/t10?,13-/m0/s1
InChIKeyQONUWWYALWDLDS-IJRUUKRPSA-N
XLogP-0.45
TPSA173.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973540
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88527908
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 24871036
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173403853
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12028871
(6R)-4-(aminomethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625276
(6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173416227
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
CID 51066538
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 73176995
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(2H-pyridin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163126857
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
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 171319130

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88601749) is 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C=C(CN)CS[C@@H]12)c1csc(N)n1)C(=O)O.
What is the InChIKey of 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is QONUWWYALWDLDS-IJRUUKRPSA-N. The full InChI is InChI=1S/C16H20N6O5S2/c1-16(2,14(25)26)27-21-9(8-6-29-15(18)19-8)11(23)20-10-12(24)22-4-7(3-17)5-28-13(10)22/h4,6,10,13H,3,5,17H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/b21-9-/t10?,13-/m0/s1.
What are the key properties of 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 440.51 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88601749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).