(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide

C110H165I5N27O27S4- — CID 159955646

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide (PubChem CID 159955646) has the molecular formula C110H165I5N27O27S4- and a molecular weight of 3060.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide
• PubChem CID: 159955646
• Molecular Formula: C110H165I5N27O27S4-
• Molecular Weight: 3060.48 g/mol
• Exact Mass: 3058.65
• IUPAC Name: (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.CN(C)[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(S(=O)(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(SC[C@H](N)C(=O)O)[nH]1)C(=O)[O-].II.I[I-]I.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
• InChI: InChI=1S/C18H23N3O4.C16H21N3O2.C15H19N3O2.C13H15N3O2.C12H20N4O6S.C12H20N4O5S.C12H20N4O4S.C9H15N3O2S.3CH4.I3.I2/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13;1-19(2,3)15(16(20)21)9-14-11-18(12-17-14)10-13-7-5-4-6-8-13;1-17(2)14(15(19)20)8-13-10-18(11-16-13)9-12-6-4-3-5-7-12;14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)23(21,22)6-8(13)10(17)18;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18;1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6;;;;1-3-2;1-2/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23);4-8,11-12,15H,9-10H2,1-3H3;3-7,10-11,14H,8-9H2,1-2H3,(H,19,20);1-5,8-9,12H,6-7,14H2,(H,17,18);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);3*1H4;;/q;;;;;;;;;;;-1;/t2*15-;14-;12-;8-,9-;8-,9-,22?;8-,9-;7-;;;;;/m00000000...../s1
• InChIKey: CJPGOMAAURXAQH-VEQFXANISA-N
• XLogP: -0.44
• TPSA: 810.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 51
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3060.48
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide?

The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide (CID 159955646) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide.

What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide?

The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide is C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.CN(C)[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(S(=O)(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1cnc(SC[C@H](N)C(=O)O)[nH]1)C(=O)[O-].II.I[I-]I.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide?

The InChIKey is CJPGOMAAURXAQH-VEQFXANISA-N. The full InChI is InChI=1S/C18H23N3O4.C16H21N3O2.C15H19N3O2.C13H15N3O2.C12H20N4O6S.C12H20N4O5S.C12H20N4O4S.C9H15N3O2S.3CH4.I3.I2/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13;1-19(2,3)15(16(20)21)9-14-11-18(12-17-14)10-13-7-5-4-6-8-13;1-17(2)14(15(19)20)8-13-10-18(11-16-13)9-12-6-4-3-5-7-12;14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)23(21,22)6-8(13)10(17)18;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18;1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18;1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6;;;;1-3-2;1-2/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23);4-8,11-12,15H,9-10H2,1-3H3;3-7,10-11,14H,8-9H2,1-2H3,(H,19,20);1-5,8-9,12H,6-7,14H2,(H,17,18);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20);5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);3*1H4;;/q;;;;;;;;;;;-1;/t2*15-;14-;12-;8-,9-;8-,9-,22?;8-,9-;7-;;;;;/m00000000...../s1.

What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide?

(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide has a molecular weight of 3060.48 g/mol, XLogP of -0.44, 51 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide is sourced from PubChem (CID 159955646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).