(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C28H33F3N2O5 — CID 139490708

IUPAC(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C28H33F3N2O5/c1-2-38-23-10-5-19(6-11-23)7-12-26(35)33-15-13-21(14-16-33)18-25(34)32-24(27(36)37)17-20-3-8-22(9-4-20)28(29,30)31/h3-6,8-11,21,24H,2,7,12-18H2,1H3,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyNJYNFNMPDUMURE-DEOSSOPVSA-N
MW534.58 g/mol
LogP4.48
Rot. Bonds11

About (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 139490708) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID139490708
Molecular FormulaC28H33F3N2O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Name(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C28H33F3N2O5/c1-2-38-23-10-5-19(6-11-23)7-12-26(35)33-15-13-21(14-16-33)18-25(34)32-24(27(36)37)17-20-3-8-22(9-4-20)28(29,30)31/h3-6,8-11,21,24H,2,7,12-18H2,1H3,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyNJYNFNMPDUMURE-DEOSSOPVSA-N
XLogP4.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 139497593
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl 2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 153344303
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 139497545
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 139490708) is (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NJYNFNMPDUMURE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-2-38-23-10-5-19(6-11-23)7-12-26(35)33-15-13-21(14-16-33)18-25(34)32-24(27(36)37)17-20-3-8-22(9-4-20)28(29,30)31/h3-6,8-11,21,24H,2,7,12-18H2,1H3,(H,32,34)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 534.58 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 139490708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).