3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid

C23H24B2FN3O9 — CID 170523747

About 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid

3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid (PubChem CID 170523747) has the molecular formula C23H24B2FN3O9 and a molecular weight of 527.08 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid
• PubChem CID: 170523747
• Molecular Formula: C23H24B2FN3O9
• Molecular Weight: 527.08 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1cc(F)c2c(c1)B(O)OC2)C(=O)NCCC(=O)O
• InChI: InChI=1S/C23H24B2FN3O9/c1-11(28-21(32)12-2-3-13-9-37-24(35)16(13)6-12)20(23(34)27-5-4-19(30)31)29-22(33)14-7-17-15(18(26)8-14)10-38-25(17)36/h2-3,6-8,11,20,35-36H,4-5,9-10H2,1H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)/t11-,20-/m0/s1
• InChIKey: KPWWQOBFMHQDPZ-YBTHPKLGSA-N
• XLogP: -2.23
• 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	527.08
LogP ≤ 5	-2.23
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-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid (CID 170523747) is 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1cc(F)c2c(c1)B(O)OC2)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid?

The InChIKey is KPWWQOBFMHQDPZ-YBTHPKLGSA-N. The full InChI is InChI=1S/C23H24B2FN3O9/c1-11(28-21(32)12-2-3-13-9-37-24(35)16(13)6-12)20(23(34)27-5-4-19(30)31)29-22(33)14-7-17-15(18(26)8-14)10-38-25(17)36/h2-3,6-8,11,20,35-36H,4-5,9-10H2,1H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)/t11-,20-/m0/s1.

What are the key properties of 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid?

3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid has a molecular weight of 527.08 g/mol, XLogP of -2.23, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 170523747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).