(6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C24H30BN3O6 — CID 145400382

About (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

(6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400382) has the molecular formula C24H30BN3O6 and a molecular weight of 467.33 g/mol. Its IUPAC name is (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400382
• Molecular Formula: C24H30BN3O6
• Molecular Weight: 467.33 g/mol
• Exact Mass: 467.22
• IUPAC Name: (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)OCc2cccc(N3CCOCC3)n2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C24H30BN3O6/c1-15(2)22(27-23(29)19-8-7-17-13-34-25(31)21(17)16(19)3)24(30)33-14-18-5-4-6-20(26-18)28-9-11-32-12-10-28/h4-8,15,22,31H,9-14H2,1-3H3,(H,27,29)/t22-/m0/s1
• InChIKey: SRNGQJJDMNKSBH-QFIPXVFZSA-N
• XLogP: 0.94
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.33
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
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-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400382) is (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2cccc(N3CCOCC3)n2)C(C)C)ccc2c1B(O)OC2.

What is the InChIKey of (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The InChIKey is SRNGQJJDMNKSBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30BN3O6/c1-15(2)22(27-23(29)19-8-7-17-13-34-25(31)21(17)16(19)3)24(30)33-14-18-5-4-6-20(26-18)28-9-11-32-12-10-28/h4-8,15,22,31H,9-14H2,1-3H3,(H,27,29)/t22-/m0/s1.

What are the key properties of (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

(6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 467.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).