benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate

C91H119F3N10O38 — CID 158225734

About benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate

benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate (PubChem CID 158225734) has the molecular formula C91H119F3N10O38 and a molecular weight of 2017.98 g/mol. Its IUPAC name is benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate
• PubChem CID: 158225734
• Molecular Formula: C91H119F3N10O38
• Molecular Weight: 2017.98 g/mol
• Exact Mass: 2016.76
• IUPAC Name: benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.COC(=O)C1CCCC(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OCC(NC(=O)C(F)(F)F)C(=O)N21.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.COC(=O)c1cccc(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)n1.COC(=O)c1ccccn1.O=C=O
• InChI: InChI=1S/C23H26N2O8.C16H26N2O8.C16H24N2O7.C15H21NO5.C13H15F3N2O6.C7H7NO2.CO2/c1-23(2,3)33-22(29)25-18(21(28)31-13-15-9-6-5-7-10-15)14-32-20(27)17-12-8-11-16(24-17)19(26)30-4;1-16(2,3)26-15(23)18-11(12(19)20)8-25-14(22)10-7-5-6-9(17-10)13(21)24-4;1-16(2,3)25-15(22)17-9-8-24-14(21)11-7-5-6-10(13(20)23-4)18(11)12(9)19;1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11;1-23-10(20)7-3-2-4-8-11(21)24-5-6(9(19)18(7)8)17-12(22)13(14,15)16;1-10-7(9)6-4-2-3-5-8-6;2-1-3/h5-12,18H,13-14H2,1-4H3,(H,25,29);9-11,17H,5-8H2,1-4H3,(H,18,23)(H,19,20);9-11H,5-8H2,1-4H3,(H,17,22);4-8,12,17H,9-10H2,1-3H3,(H,16,19);6-8H,2-5H2,1H3,(H,17,22);2-5H,1H3;/t18-;9?,10?,11-;9-,10-,11+;12-;6?,7-,8+;;/m00000../s1
• InChIKey: GDTXKEFIJHWYPN-CMXUTRKMSA-N
• XLogP: 4.63
• TPSA: 641.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.98
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate?

The IUPAC name of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate (CID 158225734) is benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate?

The canonical SMILES for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.COC(=O)C1CCCC(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OCC(NC(=O)C(F)(F)F)C(=O)N21.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.COC(=O)c1cccc(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)n1.COC(=O)c1ccccn1.O=C=O.

What is the InChIKey of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate?

The InChIKey is GDTXKEFIJHWYPN-CMXUTRKMSA-N. The full InChI is InChI=1S/C23H26N2O8.C16H26N2O8.C16H24N2O7.C15H21NO5.C13H15F3N2O6.C7H7NO2.CO2/c1-23(2,3)33-22(29)25-18(21(28)31-13-15-9-6-5-7-10-15)14-32-20(27)17-12-8-11-16(24-17)19(26)30-4;1-16(2,3)26-15(23)18-11(12(19)20)8-25-14(22)10-7-5-6-9(17-10)13(21)24-4;1-16(2,3)25-15(22)17-9-8-24-14(21)11-7-5-6-10(13(20)23-4)18(11)12(9)19;1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11;1-23-10(20)7-3-2-4-8-11(21)24-5-6(9(19)18(7)8)17-12(22)13(14,15)16;1-10-7(9)6-4-2-3-5-8-6;2-1-3/h5-12,18H,13-14H2,1-4H3,(H,25,29);9-11,17H,5-8H2,1-4H3,(H,18,23)(H,19,20);9-11H,5-8H2,1-4H3,(H,17,22);4-8,12,17H,9-10H2,1-3H3,(H,16,19);6-8H,2-5H2,1H3,(H,17,22);2-5H,1H3;/t18-;9?,10?,11-;9-,10-,11+;12-;6?,7-,8+;;/m00000../s1.

What are the key properties of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate?

benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate has a molecular weight of 2017.98 g/mol, XLogP of 4.63, 24 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate is sourced from PubChem (CID 158225734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).