2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid

C13H16N6O9S2 — CID 177385413

About 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid

2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid (PubChem CID 177385413) has the molecular formula C13H16N6O9S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid
• PubChem CID: 177385413
• Molecular Formula: C13H16N6O9S2
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.04
• IUPAC Name: 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC(=O)NCC(=O)O)c1csc(N)n1
• InChI: InChI=1S/C13H16N6O9S2/c1-28-18-9(5-4-29-13(14)16-5)11(23)17-10-6(2-7(20)15-3-8(21)22)19(12(10)24)30(25,26)27/h4,6,10H,2-3H2,1H3,(H2,14,16)(H,15,20)(H,17,23)(H,21,22)(H,25,26,27)/b18-9-/t6-,10-/m0/s1
• InChIKey: BSKZWDPQOUOEAN-OJSRNMFZSA-N
• XLogP: -2.83
• TPSA: 230.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid (CID 177385413) is 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC(=O)NCC(=O)O)c1csc(N)n1.

What is the InChIKey of 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid?

The InChIKey is BSKZWDPQOUOEAN-OJSRNMFZSA-N. The full InChI is InChI=1S/C13H16N6O9S2/c1-28-18-9(5-4-29-13(14)16-5)11(23)17-10-6(2-7(20)15-3-8(21)22)19(12(10)24)30(25,26)27/h4,6,10H,2-3H2,1H3,(H2,14,16)(H,15,20)(H,17,23)(H,21,22)(H,25,26,27)/b18-9-/t6-,10-/m0/s1.

What are the key properties of 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid?

2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid has a molecular weight of 464.44 g/mol, XLogP of -2.83, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 177385413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).