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

C109H197N4NaO38P4S — CID 158847212

IUPACsodium;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
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)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.C=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)N(C)C.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.[Na+]
InChIInChI=1S/C16H21NO3.C15H21NO4.3C12H20O4.C10H21NO4S.C9H16O2.C7H15NO.4C4H11O3P.Na/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;3*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5-7-11-8(10)9(3,4)6-2;1-5-6(2)7(9)8(3)4;4*1-3-4(2)8(5,6)7;/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);3*2,6-8H2,1,3-5H3;6-7H2,1-5H3,(H,11,12)(H,13,14,15);5H,1,6-7H2,2-4H3;6H,5H2,1-4H3;4*4H,3H2,1-2H3,(H2,5,6,7);/q;;;;;;;;;;;;+1/p-1
InChIKeyIYZFFOGZAUEZOM-UHFFFAOYSA-M
MW2350.72 g/mol
LogP16.96
Rot. Bonds50

About 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

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 (PubChem CID 158847212) has the molecular formula C109H197N4NaO38P4S and a molecular weight of 2350.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID158847212
Molecular FormulaC109H197N4NaO38P4S
Molecular Weight2350.72 g/mol
Exact Mass2349.22
IUPAC Namesodium;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
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)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.C=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)N(C)C.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.[Na+]
InChIInChI=1S/C16H21NO3.C15H21NO4.3C12H20O4.C10H21NO4S.C9H16O2.C7H15NO.4C4H11O3P.Na/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;3*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5-7-11-8(10)9(3,4)6-2;1-5-6(2)7(9)8(3)4;4*1-3-4(2)8(5,6)7;/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);3*2,6-8H2,1,3-5H3;6-7H2,1-5H3,(H,11,12)(H,13,14,15);5H,1,6-7H2,2-4H3;6H,5H2,1-4H3;4*4H,3H2,1-2H3,(H2,5,6,7);/q;;;;;;;;;;;;+1/p-1
InChIKeyIYZFFOGZAUEZOM-UHFFFAOYSA-M
XLogP16.96
TPSA654.07 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.72
LogP ≤ 516.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 123265095
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980
disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
CID 161439019
(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
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
methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 161196446
[5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
CID 162193087
tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride
CID 160724530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.C=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)N(C)C.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)P(=O)(O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.[Na+].
What is the InChIKey of 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?
The InChIKey is IYZFFOGZAUEZOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO3.C15H21NO4.3C12H20O4.C10H21NO4S.C9H16O2.C7H15NO.4C4H11O3P.Na/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;3*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5-7-11-8(10)9(3,4)6-2;1-5-6(2)7(9)8(3)4;4*1-3-4(2)8(5,6)7;/h7-10H,2,6H2,1,3-5H3,(H,17,19);4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);3*2,6-8H2,1,3-5H3;6-7H2,1-5H3,(H,11,12)(H,13,14,15);5H,1,6-7H2,2-4H3;6H,5H2,1-4H3;4*4H,3H2,1-2H3,(H2,5,6,7);/q;;;;;;;;;;;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 2350.72 g/mol, XLogP of 16.96, 50 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158847212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).