2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C14H18N8O10S2 — CID 54313965

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 54313965) has the molecular formula C14H18N8O10S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 54313965
• Molecular Formula: C14H18N8O10S2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1C(=O)NNC(N)=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C14H18N8O10S2/c1-14(2,11(26)27)32-21-5(4-3-33-13(16)17-4)8(23)18-6-7(9(24)19-20-12(15)28)22(10(6)25)34(29,30)31/h3,6-7H,1-2H3,(H2,16,17)(H,18,23)(H,19,24)(H,26,27)(H3,15,20,28)(H,29,30,31)/t6-,7-/m1/s1
• InChIKey: SMVQRJQZQGJIOU-RNFRBKRXSA-N
• XLogP: -3.49
• TPSA: 285.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 54313965) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1C(=O)NNC(N)=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is SMVQRJQZQGJIOU-RNFRBKRXSA-N. The full InChI is InChI=1S/C14H18N8O10S2/c1-14(2,11(26)27)32-21-5(4-3-33-13(16)17-4)8(23)18-6-7(9(24)19-20-12(15)28)22(10(6)25)34(29,30)31/h3,6-7H,1-2H3,(H2,16,17)(H,18,23)(H,19,24)(H,26,27)(H3,15,20,28)(H,29,30,31)/t6-,7-/m1/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 522.48 g/mol, XLogP of -3.49, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 54313965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).