3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid

C24H29B2N3O9 — CID 170597460

About 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid

3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid (PubChem CID 170597460) has the molecular formula C24H29B2N3O9 and a molecular weight of 525.13 g/mol. Its IUPAC name is 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid
• PubChem CID: 170597460
• Molecular Formula: C24H29B2N3O9
• Molecular Weight: 525.13 g/mol
• Exact Mass: 525.21
• IUPAC Name: 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(O)CC[C@H](CNC(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C24H29B2N3O9/c30-21(27-8-7-22(31)32)6-5-18(29-24(34)15-2-4-17-13-38-26(36)20(17)10-15)11-28-23(33)14-1-3-16-12-37-25(35)19(16)9-14/h1-4,9-10,18,21,27,30,35-36H,5-8,11-13H2,(H,28,33)(H,29,34)(H,31,32)/t18-,21?/m1/s1
• InChIKey: YOSBKFHZQQWWKP-ITUIMRKVSA-N
• XLogP: -2.19
• TPSA: 186.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.13
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid?

The IUPAC name of 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid (CID 170597460) is 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid?

The canonical SMILES for 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid is O=C(O)CCNC(O)CC[C@H](CNC(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid?

The InChIKey is YOSBKFHZQQWWKP-ITUIMRKVSA-N. The full InChI is InChI=1S/C24H29B2N3O9/c30-21(27-8-7-22(31)32)6-5-18(29-24(34)15-2-4-17-13-38-26(36)20(17)10-15)11-28-23(33)14-1-3-16-12-37-25(35)19(16)9-14/h1-4,9-10,18,21,27,30,35-36H,5-8,11-13H2,(H,28,33)(H,29,34)(H,31,32)/t18-,21?/m1/s1.

What are the key properties of 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid?

3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid has a molecular weight of 525.13 g/mol, XLogP of -2.19, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid is sourced from PubChem (CID 170597460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).