disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate

C19H27NNa2O5 — CID 102146107

IUPACdisodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
SMILESCC(C)(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C19H29NO5.2Na/c1-18(2,3)13-7-12(17(25)14(8-13)19(4,5)6)9-20(10-15(21)22)11-16(23)24;;/h7-8,25H,9-11H2,1-6H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyYTKFYFHQRYYUEJ-UHFFFAOYSA-L
MW395.41 g/mol
LogP-5.70
Rot. Bonds6

About disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate

disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 102146107) has the molecular formula C19H27NNa2O5 and a molecular weight of 395.41 g/mol. Its IUPAC name is disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namedisodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
PubChem CID102146107
Molecular FormulaC19H27NNa2O5
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namedisodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
SMILESCC(C)(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C19H29NO5.2Na/c1-18(2,3)13-7-12(17(25)14(8-13)19(4,5)6)9-20(10-15(21)22)11-16(23)24;;/h7-8,25H,9-11H2,1-6H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyYTKFYFHQRYYUEJ-UHFFFAOYSA-L
XLogP-5.70
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-5.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
CID 139030894
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
CID 172523914
CID 172523914
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
CID 139211955
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate?
The IUPAC name of disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate (CID 102146107) is disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate is CC(C)(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)(C)C)c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate?
The InChIKey is YTKFYFHQRYYUEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H29NO5.2Na/c1-18(2,3)13-7-12(17(25)14(8-13)19(4,5)6)9-20(10-15(21)22)11-16(23)24;;/h7-8,25H,9-11H2,1-6H3,(H,21,22)(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate?
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 395.41 g/mol, XLogP of -5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 102146107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).