4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate

C86H92N12O23 — CID 157370837

About 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate

4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate (PubChem CID 157370837) has the molecular formula C86H92N12O23 and a molecular weight of 1661.74 g/mol. Its IUPAC name is 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate
• PubChem CID: 157370837
• Molecular Formula: C86H92N12O23
• Molecular Weight: 1661.74 g/mol
• Exact Mass: 1660.64
• IUPAC Name: 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate
• SMILES: CCOC(=O)CC(N)c1ccccc1.COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1Oc1cccc2c1nc(N)n2C.COc1cc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)c2ccc3c(c2)OCO3)cc(OC)c1Oc1cccc2c1nc(N)n2C.COc1cc(C(=O)O)cc(OC)c1Oc1cccc2c1nc(N)n2C
• InChI: InChI=1S/C31H34N4O8.C27H26N4O8.C17H17N3O5.C11H15NO2/c1-31(2,3)43-26(36)15-19(17-10-11-21-23(12-17)41-16-40-21)33-29(37)18-13-24(38-5)28(25(14-18)39-6)42-22-9-7-8-20-27(22)34-30(32)35(20)4;1-31-17-5-4-6-19(24(17)30-27(31)28)39-25-21(35-2)10-15(11-22(25)36-3)26(34)29-16(12-23(32)33)14-7-8-18-20(9-14)38-13-37-18;1-20-10-5-4-6-11(14(10)19-17(20)18)25-15-12(23-2)7-9(16(21)22)8-13(15)24-3;1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h7-14,19H,15-16H2,1-6H3,(H2,32,34)(H,33,37);4-11,16H,12-13H2,1-3H3,(H2,28,30)(H,29,34)(H,32,33);4-8H,1-3H3,(H2,18,19)(H,21,22);3-7,10H,2,8,12H2,1H3/t19-;16-;;/m00../s1
• InChIKey: BJSYDPDQKSIIRQ-BMZCNWFTSA-N
• XLogP: 12.84
• TPSA: 462.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.74
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate?

The IUPAC name of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate (CID 157370837) is 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate.

What is the SMILES notation for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate?

The canonical SMILES for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate is CCOC(=O)CC(N)c1ccccc1.COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1Oc1cccc2c1nc(N)n2C.COc1cc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)c2ccc3c(c2)OCO3)cc(OC)c1Oc1cccc2c1nc(N)n2C.COc1cc(C(=O)O)cc(OC)c1Oc1cccc2c1nc(N)n2C.

What is the InChIKey of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate?

The InChIKey is BJSYDPDQKSIIRQ-BMZCNWFTSA-N. The full InChI is InChI=1S/C31H34N4O8.C27H26N4O8.C17H17N3O5.C11H15NO2/c1-31(2,3)43-26(36)15-19(17-10-11-21-23(12-17)41-16-40-21)33-29(37)18-13-24(38-5)28(25(14-18)39-6)42-22-9-7-8-20-27(22)34-30(32)35(20)4;1-31-17-5-4-6-19(24(17)30-27(31)28)39-25-21(35-2)10-15(11-22(25)36-3)26(34)29-16(12-23(32)33)14-7-8-18-20(9-14)38-13-37-18;1-20-10-5-4-6-11(14(10)19-17(20)18)25-15-12(23-2)7-9(16(21)22)8-13(15)24-3;1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h7-14,19H,15-16H2,1-6H3,(H2,32,34)(H,33,37);4-11,16H,12-13H2,1-3H3,(H2,28,30)(H,29,34)(H,32,33);4-8H,1-3H3,(H2,18,19)(H,21,22);3-7,10H,2,8,12H2,1H3/t19-;16-;;/m00../s1.

What are the key properties of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate?

4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate has a molecular weight of 1661.74 g/mol, XLogP of 12.84, 27 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoic acid;(3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid;tert-butyl (3S)-3-[[4-(2-amino-1-methylbenzimidazol-4-yl)oxy-3,5-dimethoxybenzoyl]amino]-3-(1,3-benzodioxol-5-yl)propanoate;ethyl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 157370837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).