(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H29BN4O6S — CID 172941190

About (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172941190) has the molecular formula C23H29BN4O6S and a molecular weight of 500.39 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172941190
• Molecular Formula: C23H29BN4O6S
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.19
• IUPAC Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCC1CCN(Cc2ccc3c(c2C(=O)O)OB(O)[C@@H](CC(=O)/C(=N\O)c2csc(N)n2)C3)CC1
• InChI: InChI=1S/C23H29BN4O6S/c1-2-13-5-7-28(8-6-13)11-15-4-3-14-9-16(24(32)34-21(14)19(15)22(30)31)10-18(29)20(27-33)17-12-35-23(25)26-17/h3-4,12-13,16,32-33H,2,5-11H2,1H3,(H2,25,26)(H,30,31)/b27-20-/t16-/m1/s1
• InChIKey: UCYFQVSQZILBEQ-FHPLLVLXSA-N
• XLogP: 2.67
• TPSA: 158.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172941190) is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCC1CCN(Cc2ccc3c(c2C(=O)O)OB(O)[C@@H](CC(=O)/C(=N\O)c2csc(N)n2)C3)CC1.

What is the InChIKey of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UCYFQVSQZILBEQ-FHPLLVLXSA-N. The full InChI is InChI=1S/C23H29BN4O6S/c1-2-13-5-7-28(8-6-13)11-15-4-3-14-9-16(24(32)34-21(14)19(15)22(30)31)10-18(29)20(27-33)17-12-35-23(25)26-17/h3-4,12-13,16,32-33H,2,5-11H2,1H3,(H2,25,26)(H,30,31)/b27-20-/t16-/m1/s1.

What are the key properties of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 500.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172941190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).