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

C8H13F3N2O6 — CID 131713427

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O4.C2HF3O2/c1-3(7)5(10)8-4(2-9)6(11)12;3-2(4,5)1(6)7/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12);(H,6,7)/t3-,4-;/m0./s1
InChIKeyCLOFNZGPXZGJRG-MMALYQPHSA-N
MW290.19 g/mol
LogP-1.47
Rot. Bonds4

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

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131713427) has the molecular formula C8H13F3N2O6 and a molecular weight of 290.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131713427
Molecular FormulaC8H13F3N2O6
Molecular Weight290.19 g/mol
Exact Mass290.07
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O4.C2HF3O2/c1-3(7)5(10)8-4(2-9)6(11)12;3-2(4,5)1(6)7/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12);(H,6,7)/t3-,4-;/m0./s1
InChIKeyCLOFNZGPXZGJRG-MMALYQPHSA-N
XLogP-1.47
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic 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-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 131713427) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CLOFNZGPXZGJRG-MMALYQPHSA-N. The full InChI is InChI=1S/C6H12N2O4.C2HF3O2/c1-3(7)5(10)8-4(2-9)6(11)12;3-2(4,5)1(6)7/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12);(H,6,7)/t3-,4-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 290.19 g/mol, XLogP of -1.47, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131713427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).