3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H15BN4O5S — CID 153367945

About 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153367945) has the molecular formula C14H15BN4O5S and a molecular weight of 362.18 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 153367945
• Molecular Formula: C14H15BN4O5S
• Molecular Weight: 362.18 g/mol
• Exact Mass: 362.09
• IUPAC Name: 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nc([C@H](N)C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C14H15BN4O5S/c16-10(8-5-25-14(17)18-8)12(20)19-9-4-6-2-1-3-7(13(21)22)11(6)24-15(9)23/h1-3,5,9-10,23H,4,16H2,(H2,17,18)(H,19,20)(H,21,22)/t9?,10-/m0/s1
• InChIKey: JIMGFHOIUDZAEF-AXDSSHIGSA-N
• XLogP: -0.44
• TPSA: 160.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.18
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153367945) is 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc([C@H](N)C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cs1.

What is the InChIKey of 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is JIMGFHOIUDZAEF-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H15BN4O5S/c16-10(8-5-25-14(17)18-8)12(20)19-9-4-6-2-1-3-7(13(21)22)11(6)24-15(9)23/h1-3,5,9-10,23H,4,16H2,(H2,17,18)(H,19,20)(H,21,22)/t9?,10-/m0/s1.

What are the key properties of 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 362.18 g/mol, XLogP of -0.44, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153367945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).