4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N2O6 — CID 87662152

IUPAC4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCOCCNC(=O)CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O4.C2HF3O2/c9-3-5-14-6-4-10-7(11)1-2-8(12)13;3-2(4,5)1(6)7/h1-6,9H2,(H,10,11)(H,12,13);(H,6,7)
InChIKeyITULANFHCGUGRX-UHFFFAOYSA-N
MW318.25 g/mol
LogP-0.42
Rot. Bonds8

About 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87662152) has the molecular formula C10H17F3N2O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87662152
Molecular FormulaC10H17F3N2O6
Molecular Weight318.25 g/mol
Exact Mass318.10
IUPAC Name4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCOCCNC(=O)CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O4.C2HF3O2/c9-3-5-14-6-4-10-7(11)1-2-8(12)13;3-2(4,5)1(6)7/h1-6,9H2,(H,10,11)(H,12,13);(H,6,7)
InChIKeyITULANFHCGUGRX-UHFFFAOYSA-N
XLogP-0.42
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

alpha,omega-Bis{2-[(3-carboxy-1-oxopropyl)amino]ethyl}polyethylene glycol
CID 90165985
4-Oxo-4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]butanoic acid
CID 6605253
O-[2-(3-Succinylamino)ethyl]-O'-methyl-polyethylene glycol
CID 59127027
N-TFA-aspartic acid
CID 586809
4-Oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
CID 58732259
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
CID 87662153
4-[(3-Ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 88581843
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
CID 140545794
Ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate
CID 159163373
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
CID 170203181
4-[2-[2-[2-[2-[2-(3-Carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 175787430
4-(2-((3-Carboxypropanoyl)amino)ethoxy)-4-oxobutanoic acid
CID 330270

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 87662152) is 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NCCOCCNC(=O)CCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ITULANFHCGUGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4.C2HF3O2/c9-3-5-14-6-4-10-7(11)1-2-8(12)13;3-2(4,5)1(6)7/h1-6,9H2,(H,10,11)(H,12,13);(H,6,7).
What are the key properties of 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 318.25 g/mol, XLogP of -0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87662152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).