bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid

C13H26F3N5O8 — CID 170987623

IUPACbis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)O)C(=O)O.NCCCC(N)=O.NCCCC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/2C4H10N2O.C3H5NO4.C2HF3O2/c2*5-3-1-2-4(6)7;4-1(2(5)6)3(7)8;3-2(4,5)1(6)7/h2*1-3,5H2,(H2,6,7);1H,4H2,(H,5,6)(H,7,8);(H,6,7)
InChIKeyROEBXOSFOCYHEI-UHFFFAOYSA-N
MW437.37 g/mol
LogP-2.46
Rot. Bonds8

About bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid

bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 170987623) has the molecular formula C13H26F3N5O8 and a molecular weight of 437.37 g/mol. Its IUPAC name is bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID170987623
Molecular FormulaC13H26F3N5O8
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Namebis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)O)C(=O)O.NCCCC(N)=O.NCCCC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/2C4H10N2O.C3H5NO4.C2HF3O2/c2*5-3-1-2-4(6)7;4-1(2(5)6)3(7)8;3-2(4,5)1(6)7/h2*1-3,5H2,(H2,6,7);1H,4H2,(H,5,6)(H,7,8);(H,6,7)
InChIKeyROEBXOSFOCYHEI-UHFFFAOYSA-N
XLogP-2.46
TPSA276.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 5-2.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 175908161
3-aminopropan-1-ol;2,2,2-trifluoroacetic acid
CID 87715709
butanediamide;2,6-diaminohexanoic acid
CID 87941858
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
CID 171151929
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
16-aminohexadecanamide
CID 86033165
(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid
CID 123386173
2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
CID 88691953
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 54753950

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid (CID 170987623) is bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid is NC(C(=O)O)C(=O)O.NCCCC(N)=O.NCCCC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ROEBXOSFOCYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10N2O.C3H5NO4.C2HF3O2/c2*5-3-1-2-4(6)7;4-1(2(5)6)3(7)8;3-2(4,5)1(6)7/h2*1-3,5H2,(H2,6,7);1H,4H2,(H,5,6)(H,7,8);(H,6,7).
What are the key properties of bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid?
bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 437.37 g/mol, XLogP of -2.46, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170987623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).