N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid

C22H26BN3O12 — CID 158308812

About N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid

N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid (PubChem CID 158308812) has the molecular formula C22H26BN3O12 and a molecular weight of 535.27 g/mol. Its IUPAC name is N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid
• PubChem CID: 158308812
• Molecular Formula: C22H26BN3O12
• Molecular Weight: 535.27 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid
• SMILES: COC(=O)C1=C[C@H](NC(C)=NB(C)O)[C@@H](C)[C@H]([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)O2)O1
• InChI: InChI=1S/C22H26BN3O12/c1-11-15(24-12(2)25-23(3)30)9-16(20(27)33-4)36-18(11)19(17-10-34-21(28)37-17)38-22(29)35-14-7-5-13(6-8-14)26(31)32/h5-9,11,15,17-19,30H,10H2,1-4H3,(H,24,25)/t11-,15+,17-,18-,19-/m1/s1
• InChIKey: RGYNFNVSYSETEG-WZDQYCNZSA-N
• XLogP: 1.59
• TPSA: 194.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.27
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid?

The IUPAC name of N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid (CID 158308812) is N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid.

What is the SMILES notation for N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid?

The canonical SMILES for N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid is COC(=O)C1=C[C@H](NC(C)=NB(C)O)[C@@H](C)[C@H]([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)O2)O1.

What is the InChIKey of N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid?

The InChIKey is RGYNFNVSYSETEG-WZDQYCNZSA-N. The full InChI is InChI=1S/C22H26BN3O12/c1-11-15(24-12(2)25-23(3)30)9-16(20(27)33-4)36-18(11)19(17-10-34-21(28)37-17)38-22(29)35-14-7-5-13(6-8-14)26(31)32/h5-9,11,15,17-19,30H,10H2,1-4H3,(H,24,25)/t11-,15+,17-,18-,19-/m1/s1.

What are the key properties of N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid?

N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid has a molecular weight of 535.27 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid is sourced from PubChem (CID 158308812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).