2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C12H19F6N3O7 — CID 46905359

IUPAC2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC(=O)NCCNCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O3.2C2HF3O2/c9-3-1-2-7(12)11-5-4-10-6-8(13)14;2*3-2(4,5)1(6)7/h10H,1-6,9H2,(H,11,12)(H,13,14);2*(H,6,7)
InChIKeyZTBMDOARQQOPSJ-UHFFFAOYSA-N
MW431.29 g/mol
LogP-0.22
Rot. Bonds8

About 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46905359) has the molecular formula C12H19F6N3O7 and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID46905359
Molecular FormulaC12H19F6N3O7
Molecular Weight431.29 g/mol
Exact Mass431.11
IUPAC Name2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCC(=O)NCCNCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17N3O3.2C2HF3O2/c9-3-1-2-7(12)11-5-4-10-6-8(13)14;2*3-2(4,5)1(6)7/h10H,1-6,9H2,(H,11,12)(H,13,14);2*(H,6,7)
InChIKeyZTBMDOARQQOPSJ-UHFFFAOYSA-N
XLogP-0.22
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 46905359) is 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) is NCCCC(=O)NCCNCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZTBMDOARQQOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3.2C2HF3O2/c9-3-1-2-7(12)11-5-4-10-6-8(13)14;2*3-2(4,5)1(6)7/h10H,1-6,9H2,(H,11,12)(H,13,14);2*(H,6,7).
What are the key properties of 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 431.29 g/mol, XLogP of -0.22, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46905359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).