[3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid

C18H18B2N4O9 — CID 156876069

About [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid

[3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid (PubChem CID 156876069) has the molecular formula C18H18B2N4O9 and a molecular weight of 455.99 g/mol. Its IUPAC name is [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
• PubChem CID: 156876069
• Molecular Formula: C18H18B2N4O9
• Molecular Weight: 455.99 g/mol
• Exact Mass: 456.13
• IUPAC Name: [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
• SMILES: NC(=O)[C@H](CNC(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H18B2N4O9/c21-16(25)14(7-22-17(26)9-1-2-10-8-33-20(30)13(10)5-9)23-18(27)12-6-11(19(28)29)3-4-15(12)24(31)32/h1-6,14,28-30H,7-8H2,(H2,21,25)(H,22,26)(H,23,27)/t14-/m0/s1
• InChIKey: QXFFVSVFPMXLLJ-AWEZNQCLSA-N
• XLogP: -3.49
• TPSA: 214.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The IUPAC name of [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid (CID 156876069) is [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid.

What is the SMILES notation for [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The canonical SMILES for [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid is NC(=O)[C@H](CNC(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-].

What is the InChIKey of [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The InChIKey is QXFFVSVFPMXLLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18B2N4O9/c21-16(25)14(7-22-17(26)9-1-2-10-8-33-20(30)13(10)5-9)23-18(27)12-6-11(19(28)29)3-4-15(12)24(31)32/h1-6,14,28-30H,7-8H2,(H2,21,25)(H,22,26)(H,23,27)/t14-/m0/s1.

What are the key properties of [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

[3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid has a molecular weight of 455.99 g/mol, XLogP of -3.49, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid is sourced from PubChem (CID 156876069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).