4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

C83H131N13O26S2 — CID 160572196

About 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (PubChem CID 160572196) has the molecular formula C83H131N13O26S2 and a molecular weight of 1791.16 g/mol. Its IUPAC name is 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
• PubChem CID: 160572196
• Molecular Formula: C83H131N13O26S2
• Molecular Weight: 1791.16 g/mol
• Exact Mass: 1789.88
• IUPAC Name: 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
• SMILES: CC(O)CCN.CC(O)CCNC(=O)OC(C)(C)C.CC1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.CC1CCN(C(=O)OC(C)(C)C)S(=O)O1.CC1CCNC(=O)c2nc3ccc(C(=O)O)nc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CCCC(=O)OC(C)(C)C)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CCN)c2n1
• InChI: InChI=1S/C23H32N2O6.C17H23N3O4.C12H12N4O3.C9H17NO5S.C9H17NO4S.C9H19NO3.C4H11NO/c1-7-29-21(27)17-13-12-16-14-18(22(28)30-8-2)25(20(16)24-17)15(3)10-9-11-19(26)31-23(4,5)6;1-4-23-16(21)13-7-6-12-10-14(17(22)24-5-2)20(15(12)19-13)11(3)8-9-18;1-6-4-5-13-11(17)10-14-7-2-3-8(12(18)19)15-9(7)16(6)10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-7(11)5-6-10-8(12)13-9(2,3)4;1-4(6)2-3-5/h12-15H,7-11H2,1-6H3;6-7,10-11H,4-5,8-9,18H2,1-3H3;2-3,6H,4-5H2,1H3,(H,13,17)(H,18,19);7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3,(H,10,12);4,6H,2-3,5H2,1H3
• InChIKey: RARPYEFGEZSPFN-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 523.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1791.16
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The IUPAC name of 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (CID 160572196) is 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.

What is the SMILES notation for 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The canonical SMILES for 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is CC(O)CCN.CC(O)CCNC(=O)OC(C)(C)C.CC1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.CC1CCN(C(=O)OC(C)(C)C)S(=O)O1.CC1CCNC(=O)c2nc3ccc(C(=O)O)nc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CCCC(=O)OC(C)(C)C)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)CCN)c2n1.

What is the InChIKey of 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The InChIKey is RARPYEFGEZSPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6.C17H23N3O4.C12H12N4O3.C9H17NO5S.C9H17NO4S.C9H19NO3.C4H11NO/c1-7-29-21(27)17-13-12-16-14-18(22(28)30-8-2)25(20(16)24-17)15(3)10-9-11-19(26)31-23(4,5)6;1-4-23-16(21)13-7-6-12-10-14(17(22)24-5-2)20(15(12)19-13)11(3)8-9-18;1-6-4-5-13-11(17)10-14-7-2-3-8(12(18)19)15-9(7)16(6)10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-7(11)5-6-10-8(12)13-9(2,3)4;1-4(6)2-3-5/h12-15H,7-11H2,1-6H3;6-7,10-11H,4-5,8-9,18H2,1-3H3;2-3,6H,4-5H2,1H3,(H,13,17)(H,18,19);7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3,(H,10,12);4,6H,2-3,5H2,1H3.

What are the key properties of 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid has a molecular weight of 1791.16 g/mol, XLogP of 11.47, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 160572196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).