acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

C19H24BN5O11S — CID 172936367

About acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 172936367) has the molecular formula C19H24BN5O11S and a molecular weight of 541.30 g/mol. Its IUPAC name is acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
• PubChem CID: 172936367
• Molecular Formula: C19H24BN5O11S
• Molecular Weight: 541.30 g/mol
• Exact Mass: 541.13
• IUPAC Name: acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
• SMILES: CC(=O)O.Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@H]2CCC(CC(=O)O)OB2O)cs1
• InChI: InChI=1S/C17H20BN5O9S.C2H4O2/c19-17-20-10(7-33-17)15(22-31-6-8-3-11(24)12(25)5-23(8)30)16(28)21-13-2-1-9(4-14(26)27)32-18(13)29;1-2(3)4/h3,5,7,9,13,25,29-30H,1-2,4,6H2,(H2,19,20)(H,21,28)(H,26,27);1H3,(H,3,4)/b22-15-;/t9?,13-;/m0./s1
• InChIKey: VQNYALGHZZXYHA-VXNWOOSGSA-N
• XLogP: -1.00
• TPSA: 256.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.30
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?

The IUPAC name of acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 172936367) is acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.

What is the SMILES notation for acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?

The canonical SMILES for acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is CC(=O)O.Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@H]2CCC(CC(=O)O)OB2O)cs1.

What is the InChIKey of acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?

The InChIKey is VQNYALGHZZXYHA-VXNWOOSGSA-N. The full InChI is InChI=1S/C17H20BN5O9S.C2H4O2/c19-17-20-10(7-33-17)15(22-31-6-8-3-11(24)12(25)5-23(8)30)16(28)21-13-2-1-9(4-14(26)27)32-18(13)29;1-2(3)4/h3,5,7,9,13,25,29-30H,1-2,4,6H2,(H2,19,20)(H,21,28)(H,26,27);1H3,(H,3,4)/b22-15-;/t9?,13-;/m0./s1.

What are the key properties of acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?

acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 541.30 g/mol, XLogP of -1.00, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 172936367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).