4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid

C9H15F3N2O5 — CID 175163069

IUPAC4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3.C2HF3O2/c1-5(8)7(12)9-4-2-3-6(10)11;3-2(4,5)1(6)7/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11);(H,6,7)
InChIKeyGTTKKRPFYQCRLD-UHFFFAOYSA-N
MW288.22 g/mol
LogP-0.05
Rot. Bonds5

About 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid

4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175163069) has the molecular formula C9H15F3N2O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175163069
Molecular FormulaC9H15F3N2O5
Molecular Weight288.22 g/mol
Exact Mass288.09
IUPAC Name4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3.C2HF3O2/c1-5(8)7(12)9-4-2-3-6(10)11;3-2(4,5)1(6)7/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11);(H,6,7)
InChIKeyGTTKKRPFYQCRLD-UHFFFAOYSA-N
XLogP-0.05
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 139022815
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
(2S)-2-amino-N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]propanamide;dihydrochloride
CID 18651575
(2R)-2-amino-N-(4-hydroxybutyl)propanamide
CID 106842086
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid (CID 175163069) is 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid is CC(N)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GTTKKRPFYQCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3.C2HF3O2/c1-5(8)7(12)9-4-2-3-6(10)11;3-2(4,5)1(6)7/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11);(H,6,7).
What are the key properties of 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid?
4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 288.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175163069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).