[3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid

C17H17B2N5O11 — CID 156876058

About [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid

[3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid (PubChem CID 156876058) has the molecular formula C17H17B2N5O11 and a molecular weight of 488.97 g/mol. Its IUPAC name is [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
• PubChem CID: 156876058
• Molecular Formula: C17H17B2N5O11
• Molecular Weight: 488.97 g/mol
• Exact Mass: 489.11
• IUPAC Name: [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
• SMILES: NC(=O)[C@H](CNC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-])NC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H17B2N5O11/c20-15(25)12(22-17(27)11-6-9(19(30)31)2-4-14(11)24(34)35)7-21-16(26)10-5-8(18(28)29)1-3-13(10)23(32)33/h1-6,12,28-31H,7H2,(H2,20,25)(H,21,26)(H,22,27)/t12-/m0/s1
• InChIKey: WDEYJTJBSBOESY-LBPRGKRZSA-N
• XLogP: -4.12
• TPSA: 268.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The IUPAC name of [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid (CID 156876058) is [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid.

What is the SMILES notation for [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The canonical SMILES for [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid is NC(=O)[C@H](CNC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-])NC(=O)c1cc(B(O)O)ccc1[N+](=O)[O-].

What is the InChIKey of [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

The InChIKey is WDEYJTJBSBOESY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17B2N5O11/c20-15(25)12(22-17(27)11-6-9(19(30)31)2-4-14(11)24(34)35)7-21-16(26)10-5-8(18(28)29)1-3-13(10)23(32)33/h1-6,12,28-31H,7H2,(H2,20,25)(H,21,26)(H,22,27)/t12-/m0/s1.

What are the key properties of [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid?

[3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid has a molecular weight of 488.97 g/mol, XLogP of -4.12, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-1-amino-3-[(5-borono-2-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid is sourced from PubChem (CID 156876058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).