disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)

C116H185N5Na2O35 — CID 157266353

IUPACdisodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC.CCC(C)(C)C(N)=O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C25H50O11.C16H21NO3.3C15H21NO4.2C12H20O4.C6H13NO.2Na/c1-5-25(2,3)24(26)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-9-8-28-7-6-27-4;1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;3*1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;;/h5-23H2,1-4H3;7-10H,2,6H2,1,3-5H3,(H,17,19);3*4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);2*2,6-8H2,1,3-5H3;4H2,1-3H3,(H2,7,8);;/q;;;;;;;;2*+1/p-2
InChIKeyAYARNJOXMXSMLA-UHFFFAOYSA-L
MW2255.74 g/mol
LogP8.22
Rot. Bonds72

About disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)

disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) (PubChem CID 157266353) has the molecular formula C116H185N5Na2O35 and a molecular weight of 2255.74 g/mol. Its IUPAC name is disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namedisodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
PubChem CID157266353
Molecular FormulaC116H185N5Na2O35
Molecular Weight2255.74 g/mol
Exact Mass2254.26
IUPAC Namedisodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC.CCC(C)(C)C(N)=O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C25H50O11.C16H21NO3.3C15H21NO4.2C12H20O4.C6H13NO.2Na/c1-5-25(2,3)24(26)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-9-8-28-7-6-27-4;1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;3*1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;;/h5-23H2,1-4H3;7-10H,2,6H2,1,3-5H3,(H,17,19);3*4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);2*2,6-8H2,1,3-5H3;4H2,1-3H3,(H2,7,8);;/q;;;;;;;;2*+1/p-2
InChIKeyAYARNJOXMXSMLA-UHFFFAOYSA-L
XLogP8.22
TPSA552.24 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds72
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.74
LogP ≤ 58.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) with MolForge

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Related Compounds

sodium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis(butan-2-ylphosphonic acid);2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;tris(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate);prop-2-enyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 158847212
2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
CID 58340233
butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate
CID 90936714
2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
CID 91456609
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate
CID 159354499
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
CID 158505705
2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
CID 158340573
4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 160641864
N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide
CID 89162909

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The IUPAC name of disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) (CID 157266353) is disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate).
What is the SMILES notation for disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The canonical SMILES for disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC.CCC(C)(C)C(N)=O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(CN(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The InChIKey is AYARNJOXMXSMLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H50O11.C16H21NO3.3C15H21NO4.2C12H20O4.C6H13NO.2Na/c1-5-25(2,3)24(26)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-9-8-28-7-6-27-4;1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;3*1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-6(2,3)5(7)8;;/h5-23H2,1-4H3;7-10H,2,6H2,1,3-5H3,(H,17,19);3*4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);2*2,6-8H2,1,3-5H3;4H2,1-3H3,(H2,7,8);;/q;;;;;;;;2*+1/p-2.
What are the key properties of disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) has a molecular weight of 2255.74 g/mol, XLogP of 8.22, 72 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 157266353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).