(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid

C31H36F6N2O4 — CID 177029989

IUPAC(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](Cc1cccc(C/C(C=O)=C(/c2cccc(CCN(C)C)c2)C(F)(F)F)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C31H36F6N2O4/c1-5-29(6-2,31(35,36)37)28(43)38-25(27(41)42)18-22-11-7-10-21(15-22)17-24(19-40)26(30(32,33)34)23-12-8-9-20(16-23)13-14-39(3)4/h7-12,15-16,19,25H,5-6,13-14,17-18H2,1-4H3,(H,38,43)(H,41,42)/b26-24+/t25-/m0/s1
InChIKeyJLWXAIJESNZCFC-IUKMQXEJSA-N
MW614.63 g/mol
LogP6.03
Rot. Bonds14

About (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid

(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid (PubChem CID 177029989) has the molecular formula C31H36F6N2O4 and a molecular weight of 614.63 g/mol. Its IUPAC name is (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid
PubChem CID177029989
Molecular FormulaC31H36F6N2O4
Molecular Weight614.63 g/mol
Exact Mass614.26
IUPAC Name(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](Cc1cccc(C/C(C=O)=C(/c2cccc(CCN(C)C)c2)C(F)(F)F)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C31H36F6N2O4/c1-5-29(6-2,31(35,36)37)28(43)38-25(27(41)42)18-22-11-7-10-21(15-22)17-24(19-40)26(30(32,33)34)23-12-8-9-20(16-23)13-14-39(3)4/h7-12,15-16,19,25H,5-6,13-14,17-18H2,1-4H3,(H,38,43)(H,41,42)/b26-24+/t25-/m0/s1
InChIKeyJLWXAIJESNZCFC-IUKMQXEJSA-N
XLogP6.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate
CID 177030777
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid (CID 177029989) is (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid is CCC(CC)(C(=O)N[C@@H](Cc1cccc(C/C(C=O)=C(/c2cccc(CCN(C)C)c2)C(F)(F)F)c1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid?
The InChIKey is JLWXAIJESNZCFC-IUKMQXEJSA-N. The full InChI is InChI=1S/C31H36F6N2O4/c1-5-29(6-2,31(35,36)37)28(43)38-25(27(41)42)18-22-11-7-10-21(15-22)17-24(19-40)26(30(32,33)34)23-12-8-9-20(16-23)13-14-39(3)4/h7-12,15-16,19,25H,5-6,13-14,17-18H2,1-4H3,(H,38,43)(H,41,42)/b26-24+/t25-/m0/s1.
What are the key properties of (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid?
(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid has a molecular weight of 614.63 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 177029989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).