(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C17H22F3NO6 — CID 67361023

IUPAC(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO4.C2HF3O2/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18);(H,6,7)/t11-,13-;/m0./s1
InChIKeyCTPDFQQIDMNMRC-JZKFLRDJSA-N
MW393.36 g/mol
LogP2.25
Rot. Bonds8

About (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67361023) has the molecular formula C17H22F3NO6 and a molecular weight of 393.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67361023
Molecular FormulaC17H22F3NO6
Molecular Weight393.36 g/mol
Exact Mass393.14
IUPAC Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO4.C2HF3O2/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18);(H,6,7)/t11-,13-;/m0./s1
InChIKeyCTPDFQQIDMNMRC-JZKFLRDJSA-N
XLogP2.25
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 67361023) is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CTPDFQQIDMNMRC-JZKFLRDJSA-N. The full InChI is InChI=1S/C15H21NO4.C2HF3O2/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18);(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 393.36 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67361023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).