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

C27H35BN2O7 — CID 145400381

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

[4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400381) has the molecular formula C27H35BN2O7 and a molecular weight of 510.40 g/mol. Its IUPAC name is [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400381
• Molecular Formula: C27H35BN2O7
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.25
• IUPAC Name: [4-(2-morpholin-4-ylethoxy)phenyl]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)OCc2ccc(OCCN3CCOCC3)cc2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C27H35BN2O7/c1-18(2)25(29-26(31)23-9-6-21-17-37-28(33)24(21)19(23)3)27(32)36-16-20-4-7-22(8-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,18,25,33H,10-17H2,1-3H3,(H,29,31)/t25-/m0/s1
• InChIKey: KFAHVLKFYYHBBA-VWLOTQADSA-N
• XLogP: 1.42
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	1.42
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 [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400381) is [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

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

The canonical SMILES for [4-(2-morpholin-4-ylethoxy)phenyl]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)OCc2ccc(OCCN3CCOCC3)cc2)C(C)C)ccc2c1B(O)OC2.

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

The InChIKey is KFAHVLKFYYHBBA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35BN2O7/c1-18(2)25(29-26(31)23-9-6-21-17-37-28(33)24(21)19(23)3)27(32)36-16-20-4-7-22(8-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,18,25,33H,10-17H2,1-3H3,(H,29,31)/t25-/m0/s1.

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

[4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 510.40 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).