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

C19H24BN5O6S — CID 172937878

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

(3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172937878) has the molecular formula C19H24BN5O6S and a molecular weight of 461.31 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172937878
• Molecular Formula: C19H24BN5O6S
• Molecular Weight: 461.31 g/mol
• Exact Mass: 461.15
• IUPAC Name: (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCCN(CCN)c1nc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C19H24BN5O6S/c21-4-6-25(7-5-22)19-23-14(10-32-19)16(24-30)15(26)9-12-8-11-2-1-3-13(18(27)28)17(11)31-20(12)29/h1-3,10,12,29-30H,4-9,21-22H2,(H,27,28)/b24-16-/t12-/m1/s1
• InChIKey: KLZZTOZNWLANBP-CBKNWECGSA-N
• XLogP: 0.19
• TPSA: 184.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172937878) is (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCN(CCN)c1nc(/C(=N/O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.

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

The InChIKey is KLZZTOZNWLANBP-CBKNWECGSA-N. The full InChI is InChI=1S/C19H24BN5O6S/c21-4-6-25(7-5-22)19-23-14(10-32-19)16(24-30)15(26)9-12-8-11-2-1-3-13(18(27)28)17(11)31-20(12)29/h1-3,10,12,29-30H,4-9,21-22H2,(H,27,28)/b24-16-/t12-/m1/s1.

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

(3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 461.31 g/mol, XLogP of 0.19, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172937878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).