(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C12H15F3N2O5S — CID 70478277

IUPAC(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3S.C2HF3O2/c1-6(10(14)15)12-9(13)8(11)4-7-2-3-16-5-7;3-2(4,5)1(6)7/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);(H,6,7)/t6-,8-;/m0./s1
InChIKeyKBRVIZNDCXEJEF-QMGYSKNISA-N
MW356.32 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70478277) has the molecular formula C12H15F3N2O5S and a molecular weight of 356.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70478277
Molecular FormulaC12H15F3N2O5S
Molecular Weight356.32 g/mol
Exact Mass356.07
IUPAC Name(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3S.C2HF3O2/c1-6(10(14)15)12-9(13)8(11)4-7-2-3-16-5-7;3-2(4,5)1(6)7/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);(H,6,7)/t6-,8-;/m0./s1
InChIKeyKBRVIZNDCXEJEF-QMGYSKNISA-N
XLogP0.84
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70478277) is (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KBRVIZNDCXEJEF-QMGYSKNISA-N. The full InChI is InChI=1S/C10H14N2O3S.C2HF3O2/c1-6(10(14)15)12-9(13)8(11)4-7-2-3-16-5-7;3-2(4,5)1(6)7/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);(H,6,7)/t6-,8-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 356.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70478277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).