tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride

C76H88Cl2N12O12 — CID 161013728

About tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride

tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride (PubChem CID 161013728) has the molecular formula C76H88Cl2N12O12 and a molecular weight of 1432.52 g/mol. Its IUPAC name is tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride
• PubChem CID: 161013728
• Molecular Formula: C76H88Cl2N12O12
• Molecular Weight: 1432.52 g/mol
• Exact Mass: 1430.60
• IUPAC Name: tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)CCN.Cc1ccc(Cn2c3c(c4ccccc42)CC(C(=O)O)NC3)cn1.Cc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(=O)O)C(=O)N2C3)cn1.Cc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(=O)OC(C)(C)C)C(=O)N2C3)cn1.Cl.Cl
• InChI: InChI=1S/C27H30N4O4.C23H22N4O4.C19H19N3O2.C7H15NO2.2ClH/c1-17-9-10-18(14-28-17)15-30-21-8-6-5-7-19(21)20-13-22-25(33)29(26(34)31(22)16-23(20)30)12-11-24(32)35-27(2,3)4;1-14-6-7-15(11-24-14)12-26-18-5-3-2-4-16(18)17-10-19-22(30)25(9-8-21(28)29)23(31)27(19)13-20(17)26;1-12-6-7-13(9-20-12)11-22-17-5-3-2-4-14(17)15-8-16(19(23)24)21-10-18(15)22;1-7(2,3)10-6(9)4-5-8;;/h5-10,14,22H,11-13,15-16H2,1-4H3;2-7,11,19H,8-10,12-13H2,1H3,(H,28,29);2-7,9,16,21H,8,10-11H2,1H3,(H,23,24);4-5,8H2,1-3H3;2*1H/t22-;19-;;;;/m00..../s1
• InChIKey: KJODUMFPSNIUJO-ZSBXBFPHSA-N
• XLogP: 10.38
• TPSA: 299.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.52
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride?

The IUPAC name of tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride (CID 161013728) is tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride?

The canonical SMILES for tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)CCN.Cc1ccc(Cn2c3c(c4ccccc42)CC(C(=O)O)NC3)cn1.Cc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(=O)O)C(=O)N2C3)cn1.Cc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(=O)OC(C)(C)C)C(=O)N2C3)cn1.Cl.Cl.

What is the InChIKey of tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride?

The InChIKey is KJODUMFPSNIUJO-ZSBXBFPHSA-N. The full InChI is InChI=1S/C27H30N4O4.C23H22N4O4.C19H19N3O2.C7H15NO2.2ClH/c1-17-9-10-18(14-28-17)15-30-21-8-6-5-7-19(21)20-13-22-25(33)29(26(34)31(22)16-23(20)30)12-11-24(32)35-27(2,3)4;1-14-6-7-15(11-24-14)12-26-18-5-3-2-4-16(18)17-10-19-22(30)25(9-8-21(28)29)23(31)27(19)13-20(17)26;1-12-6-7-13(9-20-12)11-22-17-5-3-2-4-14(17)15-8-16(19(23)24)21-10-18(15)22;1-7(2,3)10-6(9)4-5-8;;/h5-10,14,22H,11-13,15-16H2,1-4H3;2-7,11,19H,8-10,12-13H2,1H3,(H,28,29);2-7,9,16,21H,8,10-11H2,1H3,(H,23,24);4-5,8H2,1-3H3;2*1H/t22-;19-;;;;/m00..../s1.

What are the key properties of tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride?

tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride has a molecular weight of 1432.52 g/mol, XLogP of 10.38, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 161013728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).