(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C23H26F3NO4 — CID 162539625

IUPAC(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)CC(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H26F3NO4/c1-15(2)12-20(22(30)31-14-17-6-4-3-5-7-17)27-19(21(28)29)13-16-8-10-18(11-9-16)23(24,25)26/h3-11,15,19-20,27H,12-14H2,1-2H3,(H,28,29)/t19-,20?/m0/s1
InChIKeyBSAODZKXBPYUBS-XJDOXCRVSA-N
MW437.46 g/mol
LogP4.45
Rot. Bonds10

About (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162539625) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162539625
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)CC(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H26F3NO4/c1-15(2)12-20(22(30)31-14-17-6-4-3-5-7-17)27-19(21(28)29)13-16-8-10-18(11-9-16)23(24,25)26/h3-11,15,19-20,27H,12-14H2,1-2H3,(H,28,29)/t19-,20?/m0/s1
InChIKeyBSAODZKXBPYUBS-XJDOXCRVSA-N
XLogP4.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
CID 90708814
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
CID 15228253
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903407
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 162539625) is (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)CC(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BSAODZKXBPYUBS-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-15(2)12-20(22(30)31-14-17-6-4-3-5-7-17)27-19(21(28)29)13-16-8-10-18(11-9-16)23(24,25)26/h3-11,15,19-20,27H,12-14H2,1-2H3,(H,28,29)/t19-,20?/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162539625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).