2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid

C15H27N3O9 — CID 54341272

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H27N3O9/c1-26-6-7-27-5-2-16-12(19)8-17(9-13(20)21)3-4-18(10-14(22)23)11-15(24)25/h2-11H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyTZCSPZYMRRSSLA-UHFFFAOYSA-N
MW393.39 g/mol
LogP-2.38
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 54341272) has the molecular formula C15H27N3O9 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID54341272
Molecular FormulaC15H27N3O9
Molecular Weight393.39 g/mol
Exact Mass393.17
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H27N3O9/c1-26-6-7-27-5-2-16-12(19)8-17(9-13(20)21)3-4-18(10-14(22)23)11-15(24)25/h2-11H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyTZCSPZYMRRSSLA-UHFFFAOYSA-N
XLogP-2.38
TPSA165.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Versetamide
CID 60806
Ethyl 2-[2-(2-aminoacetamido)acetamido]acetate
CID 7020070
3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-
CID 23422765
Glycine, glycylglycylglycyl-, ethyl ester
CID 410526
Ethyloxycarbonyl-glycyl-glycine ethyl ester
CID 129661615
Diethyl 4,5,10,11-tetraoxo-3,6,9,12-tetraazatetradecanedioate
CID 89761231
Diglycol ether acetate
CID 129852080
2-[[2-[[2-[2-[2-[2-[2-[2-[[2-[[2-(Carboxymethylamino)acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 175787432
2-[Bis[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
CID 450071
2-[Bis[2-[carboxymethyl-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
CID 450086
1,4-Dioxa-7,10,13-triazacyclopentadecane-8,12-dione
CID 12997860
N-acetylglycyl-N-acetylglycine ethyl ester
CID 86170501

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid (CID 54341272) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid is COCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is TZCSPZYMRRSSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O9/c1-26-6-7-27-5-2-16-12(19)8-17(9-13(20)21)3-4-18(10-14(22)23)11-15(24)25/h2-11H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 393.39 g/mol, XLogP of -2.38, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 54341272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).