2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C23H27BN4O7 — CID 69038254

About 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 69038254) has the molecular formula C23H27BN4O7 and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• PubChem CID: 69038254
• Molecular Formula: C23H27BN4O7
• Molecular Weight: 482.30 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@H](CC(=O)O)O1
• InChI: InChI=1S/C23H27BN4O7/c1-14(2)10-19(24-34-18(12-20(29)30)23(33)35-24)28-21(31)16(11-15-6-4-3-5-7-15)27-22(32)17-13-25-8-9-26-17/h3-9,13-14,16,18-19H,10-12H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/t16-,18-,19-/m0/s1
• InChIKey: LMXNVOREDXZICN-WDSOQIARSA-N
• XLogP: 0.79
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.30
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
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 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The IUPAC name of 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 69038254) is 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The canonical SMILES for 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@H](CC(=O)O)O1.

What is the InChIKey of 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The InChIKey is LMXNVOREDXZICN-WDSOQIARSA-N. The full InChI is InChI=1S/C23H27BN4O7/c1-14(2)10-19(24-34-18(12-20(29)30)23(33)35-24)28-21(31)16(11-15-6-4-3-5-7-15)27-22(32)17-13-25-8-9-26-17/h3-9,13-14,16,18-19H,10-12H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/t16-,18-,19-/m0/s1.

What are the key properties of 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 482.30 g/mol, XLogP of 0.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 69038254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).