(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

C100H131BrN12O27S — CID 91251128

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (PubChem CID 91251128) has the molecular formula C100H131BrN12O27S and a molecular weight of 2045.18 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
• PubChem CID: 91251128
• Molecular Formula: C100H131BrN12O27S
• Molecular Weight: 2045.18 g/mol
• Exact Mass: 2042.82
• IUPAC Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
• SMILES: CC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)CBr.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.CNc1nc([C@H](Cc2c[nH]c3ccc(OC(=O)OC(C)(C)C)cc23)NC(=O)OC(C)(C)C)cs1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
• InChI: InChI=1S/C24H32N4O5S.C22H29BrN2O6.C22H30N2O6.C21H28N2O7.C11H12N2O3/c1-23(2,3)32-21(29)28-18(19-13-34-20(25-7)27-19)10-14-12-26-17-9-8-15(11-16(14)17)31-22(30)33-24(4,5)6;1-21(2,3)30-19(27)25-17(18(26)11-23)9-13-12-24-16-8-7-14(10-15(13)16)29-20(28)31-22(4,5)6;1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h8-9,11-13,18,26H,10H2,1-7H3,(H,25,27)(H,28,29);7-8,10,12,17,24H,9,11H2,1-6H3,(H,25,27);8-9,11-12,18,23H,10H2,1-7H3,(H,24,26);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t18-;17-;18-;16-;9-/m00000/s1
• InChIKey: XUQZLTCBCGYLCB-AWOVWARHSA-N
• XLogP: 20.01
• TPSA: 554.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.18
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (CID 91251128) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is CC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)CBr.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.CNc1nc([C@H](Cc2c[nH]c3ccc(OC(=O)OC(C)(C)C)cc23)NC(=O)OC(C)(C)C)cs1.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?

The InChIKey is XUQZLTCBCGYLCB-AWOVWARHSA-N. The full InChI is InChI=1S/C24H32N4O5S.C22H29BrN2O6.C22H30N2O6.C21H28N2O7.C11H12N2O3/c1-23(2,3)32-21(29)28-18(19-13-34-20(25-7)27-19)10-14-12-26-17-9-8-15(11-16(14)17)31-22(30)33-24(4,5)6;1-21(2,3)30-19(27)25-17(18(26)11-23)9-13-12-24-16-8-7-14(10-15(13)16)29-20(28)31-22(4,5)6;1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h8-9,11-13,18,26H,10H2,1-7H3,(H,25,27)(H,28,29);7-8,10,12,17,24H,9,11H2,1-6H3,(H,25,27);8-9,11-12,18,23H,10H2,1-7H3,(H,24,26);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t18-;17-;18-;16-;9-/m00000/s1.

What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 2045.18 g/mol, XLogP of 20.01, 25 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 91251128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).