3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid

C24H27B2N3O9 — CID 172528956

About 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid

3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid (PubChem CID 172528956) has the molecular formula C24H27B2N3O9 and a molecular weight of 523.12 g/mol. Its IUPAC name is 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid
• PubChem CID: 172528956
• Molecular Formula: C24H27B2N3O9
• Molecular Weight: 523.12 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)[C@H](CNC(=O)c1ccc2c(c1)B(O)OCC2)NC(=O)c1ccc2c(c1)B(O)OCC2
• InChI: InChI=1S/C24H27B2N3O9/c30-21(31)5-8-27-24(34)20(29-23(33)17-4-2-15-7-10-38-26(36)19(15)12-17)13-28-22(32)16-3-1-14-6-9-37-25(35)18(14)11-16/h1-4,11-12,20,35-36H,5-10,13H2,(H,27,34)(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1
• InChIKey: XUTABDABXAGKSZ-FQEVSTJZSA-N
• XLogP: -2.67
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	6
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)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid (CID 172528956) is 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H](CNC(=O)c1ccc2c(c1)B(O)OCC2)NC(=O)c1ccc2c(c1)B(O)OCC2.

What is the InChIKey of 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid?

The InChIKey is XUTABDABXAGKSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27B2N3O9/c30-21(31)5-8-27-24(34)20(29-23(33)17-4-2-15-7-10-38-26(36)19(15)12-17)13-28-22(32)16-3-1-14-6-9-37-25(35)18(14)11-16/h1-4,11-12,20,35-36H,5-10,13H2,(H,27,34)(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1.

What are the key properties of 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid?

3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 523.12 g/mol, XLogP of -2.67, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,3-bis[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinine-7-carbonyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 172528956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).