(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid

C20H26F3NO5 — CID 25097649

IUPAC(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H26F3NO5/c1-2-29-19(28)16(13-12-14-8-4-3-5-9-14)24-15(18(26)27)10-6-7-11-17(25)20(21,22)23/h3-5,8-9,15-16,24H,2,6-7,10-13H2,1H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyLEZMLEYTYQRQIK-HOTGVXAUSA-N
MW417.42 g/mol
LogP3.29
Rot. Bonds13

About (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid

(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid (PubChem CID 25097649) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid
PubChem CID25097649
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H26F3NO5/c1-2-29-19(28)16(13-12-14-8-4-3-5-9-14)24-15(18(26)27)10-6-7-11-17(25)20(21,22)23/h3-5,8-9,15-16,24H,2,6-7,10-13H2,1H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyLEZMLEYTYQRQIK-HOTGVXAUSA-N
XLogP3.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-8,8,8-trifluoro-7-oxooctanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid (CID 25097649) is (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid?
The InChIKey is LEZMLEYTYQRQIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26F3NO5/c1-2-29-19(28)16(13-12-14-8-4-3-5-9-14)24-15(18(26)27)10-6-7-11-17(25)20(21,22)23/h3-5,8-9,15-16,24H,2,6-7,10-13H2,1H3,(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid?
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid has a molecular weight of 417.42 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 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]-8,8,8-trifluoro-7-oxooctanoic acid is sourced from PubChem (CID 25097649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).