6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

C₁₉H₂₃BN₄O₇ — CID 156730420

About 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (PubChem CID 156730420) has the molecular formula C₁₉H₂₃BN₄O₇ and a molecular weight of 430.23 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
• PubChem CID: 156730420
• Molecular Formula: C₁₉H₂₃BN₄O₇
• Molecular Weight: 430.23 g/mol
• Exact Mass: 430.17
• IUPAC Name: 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1
• InChI: InChI=1S/C19H23BN4O7/c21-14(3-9-5-22-8-23-9)18(26)24-6-10(7-24)31-15-2-1-11(12-4-13(12)20(29)30)17(25)16(15)19(27)28/h1-2,5,8,10,12-14,25,29-30H,3-4,6-7,21H2,(H,22,23)(H,27,28)/t12-,13-,14+/m1/s1
• InChIKey: RBFCCWSIUPUSQD-MCIONIFRSA-N
• XLogP: -0.70
• TPSA: 182.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.23
LogP ≤ 5	-0.70
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 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?

The IUPAC name of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (CID 156730420) is 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?

The canonical SMILES for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1.

What is the InChIKey of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?

The InChIKey is RBFCCWSIUPUSQD-MCIONIFRSA-N. The full InChI is InChI=1S/C19H23BN4O7/c21-14(3-9-5-22-8-23-9)18(26)24-6-10(7-24)31-15-2-1-11(12-4-13(12)20(29)30)17(25)16(15)19(27)28/h1-2,5,8,10,12-14,25,29-30H,3-4,6-7,21H2,(H,22,23)(H,27,28)/t12-,13-,14+/m1/s1.

What are the key properties of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?

6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 430.23 g/mol, XLogP of -0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 156730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156730420 — identifiers, structure, computed properties (public domain)

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