5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N2O5 — CID 139022815

IUPAC5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)NCCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-6(9)8(13)10-5-3-2-4-7(11)12;3-2(4,5)1(6)7/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12);(H,6,7)
InChIKeySKKXSFUDXDVQQL-UHFFFAOYSA-N
MW302.25 g/mol
LogP0.34
Rot. Bonds6

About 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid

5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139022815) has the molecular formula C10H17F3N2O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID139022815
Molecular FormulaC10H17F3N2O5
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)NCCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-6(9)8(13)10-5-3-2-4-7(11)12;3-2(4,5)1(6)7/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12);(H,6,7)
InChIKeySKKXSFUDXDVQQL-UHFFFAOYSA-N
XLogP0.34
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.34
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

4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175163069
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
2-amino-N-(9-amino-8-oxodecyl)propanamide
CID 159969834
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
(2R)-2-amino-N-(4-hydroxybutyl)propanamide
CID 106842086
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
CID 173329449
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid (CID 139022815) is 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid is CC(N)C(=O)NCCCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SKKXSFUDXDVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3.C2HF3O2/c1-6(9)8(13)10-5-3-2-4-7(11)12;3-2(4,5)1(6)7/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12);(H,6,7).
What are the key properties of 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid?
5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.25 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropanoylamino)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).