About 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 153354837) has the molecular formula C16H23BN2O8
and a molecular weight of 383.18 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.
Molecular Properties
| Compound Name | 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid |
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| PubChem CID | 153354837 |
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| Molecular Formula | C16H23BN2O8 |
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| Molecular Weight | 383.18 g/mol |
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| Exact Mass | 383.16 |
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| IUPAC Name | 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid |
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| SMILES | [2H]C[C@](N)(CO)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1 |
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| InChI | InChI=1S/C16H23BN2O8/c1-16(18,8-20)15(24)19-6-10(7-19)27-11-3-2-9(4-5-17(25)26)13(21)12(11)14(22)23/h2-3,10,20-21,25-26H,4-8,18H2,1H3,(H,22,23)/t16-/m0/s1/i1D |
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| InChIKey | IBKHDAGBSLRMAI-CFRFPIFHSA-N |
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| XLogP | -1.60 |
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| TPSA | 173.78 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 383.18 |
| LogP ≤ 5 | -1.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (CID 153354837) is 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is [2H]C[C@](N)(CO)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The InChIKey is IBKHDAGBSLRMAI-CFRFPIFHSA-N. The full InChI is InChI=1S/C16H23BN2O8/c1-16(18,8-20)15(24)19-6-10(7-19)27-11-3-2-9(4-5-17(25)26)13(21)12(11)14(22)23/h2-3,10,20-21,25-26H,4-8,18H2,1H3,(H,22,23)/t16-/m0/s1/i1D.
What are the key properties of 6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 383.18 g/mol, XLogP of -1.60, 9 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-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 153354837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).