3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C30H28B2F3N3O9 — CID 174145981

About 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 174145981) has the molecular formula C30H28B2F3N3O9 and a molecular weight of 653.18 g/mol. Its IUPAC name is 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 174145981
• Molecular Formula: C30H28B2F3N3O9
• Molecular Weight: 653.18 g/mol
• Exact Mass: 653.20
• IUPAC Name: 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CC(=O)O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H28B2F3N3O9/c1-15(36-27(41)17-5-7-19-13-46-31(44)22(19)10-17)26(38-28(42)18-6-8-20-14-47-32(45)23(20)11-18)29(43)37-24(12-25(39)40)16-3-2-4-21(9-16)30(33,34)35/h2-11,15,24,26,44-45H,12-14H2,1H3,(H,36,41)(H,37,43)(H,38,42)(H,39,40)/t15-,24?,26-/m0/s1
• InChIKey: KQKKAKCPEVJDND-CBNLTYRUSA-N
• XLogP: 0.39
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	0.39
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,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 174145981) is 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CC(=O)O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is KQKKAKCPEVJDND-CBNLTYRUSA-N. The full InChI is InChI=1S/C30H28B2F3N3O9/c1-15(36-27(41)17-5-7-19-13-46-31(44)22(19)10-17)26(38-28(42)18-6-8-20-14-47-32(45)23(20)11-18)29(43)37-24(12-25(39)40)16-3-2-4-21(9-16)30(33,34)35/h2-11,15,24,26,44-45H,12-14H2,1H3,(H,36,41)(H,37,43)(H,38,42)(H,39,40)/t15-,24?,26-/m0/s1.

What are the key properties of 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?

3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 653.18 g/mol, XLogP of 0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 174145981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).