3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol

C₈₈H₁₄₁N₁₃O₂₉S₂ — CID 158699077

About 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol

3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol (PubChem CID 158699077) has the molecular formula C₈₈H₁₄₁N₁₃O₂₉S₂ and a molecular weight of 1909.29 g/mol. Its IUPAC name is 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol.

Molecular Properties

• Compound Name: 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol
• PubChem CID: 158699077
• Molecular Formula: C₈₈H₁₄₁N₁₃O₂₉S₂
• Molecular Weight: 1909.29 g/mol
• Exact Mass: 1907.94
• IUPAC Name: 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol
• SMILES: CC(N)C(C)O.CC(O)C(C)CC(=O)OC(C)(C)C.CC(O)C(C)[N+](=O)[O-].CC1NC(=O)c2cc3ccc(C(=O)O)nc3n2C1C.CC1OS(=O)(=O)N(C(=O)OC(C)(C)C)C1C.CC1OS(=O)N(C(=O)OC(C)(C)C)C1C.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)N)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)NC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C22H31N3O6.C17H23N3O4.C13H13N3O3.C10H20O3.C9H17NO5S.C9H17NO4S.C4H9NO3.C4H11NO/c1-8-29-19(26)16-11-10-15-12-17(20(27)30-9-2)25(18(15)24-16)14(4)13(3)23-21(28)31-22(5,6)7;1-5-23-16(21)13-8-7-12-9-14(17(22)24-6-2)20(15(12)19-13)11(4)10(3)18;1-6-7(2)16-10(12(17)14-6)5-8-3-4-9(13(18)19)15-11(8)16;1-7(8(2)11)6-9(12)13-10(3,4)5;1-6-7(2)15-16(12,13)10(6)8(11)14-9(3,4)5;1-6-7(2)14-15(12)10(6)8(11)13-9(3,4)5;1-3(4(2)6)5(7)8;1-3(5)4(2)6/h10-14H,8-9H2,1-7H3,(H,23,28);7-11H,5-6,18H2,1-4H3;3-7H,1-2H3,(H,14,17)(H,18,19);7-8,11H,6H2,1-5H3;6-7H,1-5H3;6-7H,1-5H3;3-4,6H,1-2H3;3-4,6H,5H2,1-2H3
• InChIKey: IHHQHHYIGLKBHG-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 574.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.29
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol?

The IUPAC name of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol (CID 158699077) is 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol.

What is the SMILES notation for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol?

The canonical SMILES for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol is CC(N)C(C)O.CC(O)C(C)CC(=O)OC(C)(C)C.CC(O)C(C)[N+](=O)[O-].CC1NC(=O)c2cc3ccc(C(=O)O)nc3n2C1C.CC1OS(=O)(=O)N(C(=O)OC(C)(C)C)C1C.CC1OS(=O)N(C(=O)OC(C)(C)C)C1C.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)N)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)NC(=O)OC(C)(C)C)c2n1.

What is the InChIKey of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol?

The InChIKey is IHHQHHYIGLKBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6.C17H23N3O4.C13H13N3O3.C10H20O3.C9H17NO5S.C9H17NO4S.C4H9NO3.C4H11NO/c1-8-29-19(26)16-11-10-15-12-17(20(27)30-9-2)25(18(15)24-16)14(4)13(3)23-21(28)31-22(5,6)7;1-5-23-16(21)13-8-7-12-9-14(17(22)24-6-2)20(15(12)19-13)11(4)10(3)18;1-6-7(2)16-10(12(17)14-6)5-8-3-4-9(13(18)19)15-11(8)16;1-7(8(2)11)6-9(12)13-10(3,4)5;1-6-7(2)15-16(12,13)10(6)8(11)14-9(3,4)5;1-6-7(2)14-15(12)10(6)8(11)13-9(3,4)5;1-3(4(2)6)5(7)8;1-3(5)4(2)6/h10-14H,8-9H2,1-7H3,(H,23,28);7-11H,5-6,18H2,1-4H3;3-7H,1-2H3,(H,14,17)(H,18,19);7-8,11H,6H2,1-5H3;6-7H,1-5H3;6-7H,1-5H3;3-4,6H,1-2H3;3-4,6H,5H2,1-2H3.

What are the key properties of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol?

3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol has a molecular weight of 1909.29 g/mol, XLogP of 11.96, 20 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol is sourced from PubChem (CID 158699077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158699077 — identifiers, structure, computed properties (public domain)

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