2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid

C20H26F3N3O8 — CID 67844334

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O8/c21-20(22,23)15-3-1-14(2-4-15)9-25(11-17(29)30)7-5-24(10-16(27)28)6-8-26(12-18(31)32)13-19(33)34/h1-4H,5-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyKZONACXZRRMJMH-UHFFFAOYSA-N
MW493.44 g/mol
LogP0.45
Rot. Bonds16

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid (PubChem CID 67844334) has the molecular formula C20H26F3N3O8 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid
PubChem CID67844334
Molecular FormulaC20H26F3N3O8
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3N3O8/c21-20(22,23)15-3-1-14(2-4-15)9-25(11-17(29)30)7-5-24(10-16(27)28)6-8-26(12-18(31)32)13-19(33)34/h1-4H,5-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyKZONACXZRRMJMH-UHFFFAOYSA-N
XLogP0.45
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-Benzylaminodiacetic acid
CID 77606
2-(Dibenzylamino)acetic acid
CID 174082
2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid
CID 2767618
2-[4-[2-[Benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 24829231
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
N-benzyl-N-methylglycine
CID 301761
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
N,N-Dibenzylglycine
CID 174081
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
Benzyl-(carboxymethyl)-dimethylazanium chloride
CID 44305460
2-[2-[Bis(carboxymethyl)amino]ethyl-(2-phenylethyl)amino]acetic acid
CID 118730364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid (CID 67844334) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid?
The InChIKey is KZONACXZRRMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O8/c21-20(22,23)15-3-1-14(2-4-15)9-25(11-17(29)30)7-5-24(10-16(27)28)6-8-26(12-18(31)32)13-19(33)34/h1-4H,5-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid has a molecular weight of 493.44 g/mol, XLogP of 0.45, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 67844334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).