(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N2O5 — CID 90113707

IUPAC(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)CCN)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-3-10(6(2)8(12)13)7(11)4-5-9;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyJRIOFSDCJSHBFA-RGMNGODLSA-N
MW302.25 g/mol
LogP0.29
Rot. Bonds5

About (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 90113707) has the molecular formula C10H17F3N2O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID90113707
Molecular FormulaC10H17F3N2O5
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)CCN)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-3-10(6(2)8(12)13)7(11)4-5-9;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyJRIOFSDCJSHBFA-RGMNGODLSA-N
XLogP0.29
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 90113707) is (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is CCN(C(=O)CCN)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRIOFSDCJSHBFA-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3.C2HF3O2/c1-3-10(6(2)8(12)13)7(11)4-5-9;3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-aminopropanoyl(ethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90113707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).