tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C87H145K3N14Na2O25S10 — CID 157487841

IUPACtripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(C)(CSCCN)C(=O)OCCCS(=O)(=O)[O-].CC(CON1C(C)(C)CC(N)CC1(C)C)c1ccc(S(=O)(=O)[O-])cc1.CC(CON1C(C)(C)CC(O)CC1(C)C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CC(CSC(C)(C)CN)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCC(N)C(=O)O)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCCN)C(N)=O.CC(CSc1nnnn1-c1ccccc1)C(N)=O.[K+].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C18H30N2O4S.C17H34N2O6S.C13H21NO3S2.C12H17NO5S2.C11H13N5OS.C10H21NO5S2.C6H14N2OS.3K.2Na/c1-13(14-6-8-16(9-7-14)25(21,22)23)12-24-20-17(2,3)10-15(19)11-18(20,4)5;1-12(14(21)18-15(2,3)11-26(22,23)24)10-25-19-16(4,5)8-13(20)9-17(19,6)7;1-10(8-18-13(2,3)9-14)11-4-6-12(7-5-11)19(15,16)17;1-8(6-19-7-11(13)12(14)15)9-2-4-10(5-3-9)20(16,17)18;1-8(10(12)17)7-18-11-13-14-15-16(11)9-5-3-2-4-6-9;1-10(2,8-17-6-4-11)9(12)16-5-3-7-18(13,14)15;1-5(6(8)9)4-10-3-2-7;;;;;/h6-9,13,15H,10-12,19H2,1-5H3,(H,21,22,23);12-13,20H,8-11H2,1-7H3,(H,18,21)(H,22,23,24);4-7,10H,8-9,14H2,1-3H3,(H,15,16,17);2-5,8,11H,6-7,13H2,1H3,(H,14,15)(H,16,17,18);2-6,8H,7H2,1H3,(H2,12,17);3-8,11H2,1-2H3,(H,13,14,15);5H,2-4,7H2,1H3,(H2,8,9);;;;;/q;;;;;;;5*+1/p-5
InChIKeyBWXRABQFOCTDGJ-UHFFFAOYSA-I
MW2271.13 g/mol
LogP-7.50
Rot. Bonds44

About tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 157487841) has the molecular formula C87H145K3N14Na2O25S10 and a molecular weight of 2271.13 g/mol. Its IUPAC name is tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Nametripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID157487841
Molecular FormulaC87H145K3N14Na2O25S10
Molecular Weight2271.13 g/mol
Exact Mass2268.64
IUPAC Nametripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(C)(CSCCN)C(=O)OCCCS(=O)(=O)[O-].CC(CON1C(C)(C)CC(N)CC1(C)C)c1ccc(S(=O)(=O)[O-])cc1.CC(CON1C(C)(C)CC(O)CC1(C)C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CC(CSC(C)(C)CN)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCC(N)C(=O)O)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCCN)C(N)=O.CC(CSc1nnnn1-c1ccccc1)C(N)=O.[K+].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C18H30N2O4S.C17H34N2O6S.C13H21NO3S2.C12H17NO5S2.C11H13N5OS.C10H21NO5S2.C6H14N2OS.3K.2Na/c1-13(14-6-8-16(9-7-14)25(21,22)23)12-24-20-17(2,3)10-15(19)11-18(20,4)5;1-12(14(21)18-15(2,3)11-26(22,23)24)10-25-19-16(4,5)8-13(20)9-17(19,6)7;1-10(8-18-13(2,3)9-14)11-4-6-12(7-5-11)19(15,16)17;1-8(6-19-7-11(13)12(14)15)9-2-4-10(5-3-9)20(16,17)18;1-8(10(12)17)7-18-11-13-14-15-16(11)9-5-3-2-4-6-9;1-10(2,8-17-6-4-11)9(12)16-5-3-7-18(13,14)15;1-5(6(8)9)4-10-3-2-7;;;;;/h6-9,13,15H,10-12,19H2,1-5H3,(H,21,22,23);12-13,20H,8-11H2,1-7H3,(H,18,21)(H,22,23,24);4-7,10H,8-9,14H2,1-3H3,(H,15,16,17);2-5,8,11H,6-7,13H2,1H3,(H,14,15)(H,16,17,18);2-6,8H,7H2,1H3,(H2,12,17);3-8,11H2,1-2H3,(H,13,14,15);5H,2-4,7H2,1H3,(H2,8,9);;;;;/q;;;;;;;5*+1/p-5
InChIKeyBWXRABQFOCTDGJ-UHFFFAOYSA-I
XLogP-7.50
TPSA683.75 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds44
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.13
LogP ≤ 5-7.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 157487841) is tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is CC(C)(CSCCN)C(=O)OCCCS(=O)(=O)[O-].CC(CON1C(C)(C)CC(N)CC1(C)C)c1ccc(S(=O)(=O)[O-])cc1.CC(CON1C(C)(C)CC(O)CC1(C)C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CC(CSC(C)(C)CN)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCC(N)C(=O)O)c1ccc(S(=O)(=O)[O-])cc1.CC(CSCCN)C(N)=O.CC(CSc1nnnn1-c1ccccc1)C(N)=O.[K+].[K+].[K+].[Na+].[Na+].
What is the InChIKey of tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is BWXRABQFOCTDGJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H30N2O4S.C17H34N2O6S.C13H21NO3S2.C12H17NO5S2.C11H13N5OS.C10H21NO5S2.C6H14N2OS.3K.2Na/c1-13(14-6-8-16(9-7-14)25(21,22)23)12-24-20-17(2,3)10-15(19)11-18(20,4)5;1-12(14(21)18-15(2,3)11-26(22,23)24)10-25-19-16(4,5)8-13(20)9-17(19,6)7;1-10(8-18-13(2,3)9-14)11-4-6-12(7-5-11)19(15,16)17;1-8(6-19-7-11(13)12(14)15)9-2-4-10(5-3-9)20(16,17)18;1-8(10(12)17)7-18-11-13-14-15-16(11)9-5-3-2-4-6-9;1-10(2,8-17-6-4-11)9(12)16-5-3-7-18(13,14)15;1-5(6(8)9)4-10-3-2-7;;;;;/h6-9,13,15H,10-12,19H2,1-5H3,(H,21,22,23);12-13,20H,8-11H2,1-7H3,(H,18,21)(H,22,23,24);4-7,10H,8-9,14H2,1-3H3,(H,15,16,17);2-5,8,11H,6-7,13H2,1H3,(H,14,15)(H,16,17,18);2-6,8H,7H2,1H3,(H2,12,17);3-8,11H2,1-2H3,(H,13,14,15);5H,2-4,7H2,1H3,(H2,8,9);;;;;/q;;;;;;;5*+1/p-5.
What are the key properties of tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 2271.13 g/mol, XLogP of -7.50, 44 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;disodium;4-[1-(2-amino-2-carboxyethyl)sulfanylpropan-2-yl]benzenesulfonate;3-[3-(2-aminoethylsulfanyl)-2,2-dimethylpropanoyl]oxypropane-1-sulfonate;3-(2-aminoethylsulfanyl)-2-methylpropanamide;4-[1-(1-amino-2-methylpropan-2-yl)sulfanylpropan-2-yl]benzenesulfonate;4-[1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]benzenesulfonate;2-[[3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate;2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 157487841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).