2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C34H39FN2O6 — CID 175075553

IUPAC2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CCC(=O)N2CCC(CC(=O)NC(Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1F
InChIInChI=1S/C34H39FN2O6/c1-2-42-31-14-10-24(20-29(31)35)11-15-33(39)37-18-16-26(17-19-37)22-32(38)36-30(34(40)41)21-25-8-12-28(13-9-25)43-23-27-6-4-3-5-7-27/h3-10,12-14,20,26,30H,2,11,15-19,21-23H2,1H3,(H,36,38)(H,40,41)
InChIKeyILNDNNQLYKKZHB-UHFFFAOYSA-N
MW590.69 g/mol
LogP5.18
Rot. Bonds14

About 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 175075553) has the molecular formula C34H39FN2O6 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID175075553
Molecular FormulaC34H39FN2O6
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CCC(=O)N2CCC(CC(=O)NC(Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1F
InChIInChI=1S/C34H39FN2O6/c1-2-42-31-14-10-24(20-29(31)35)11-15-33(39)37-18-16-26(17-19-37)22-32(38)36-30(34(40)41)21-25-8-12-28(13-9-25)43-23-27-6-4-3-5-7-27/h3-10,12-14,20,26,30H,2,11,15-19,21-23H2,1H3,(H,36,38)(H,40,41)
InChIKeyILNDNNQLYKKZHB-UHFFFAOYSA-N
XLogP5.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 139490708
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
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
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 139497356
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 175075553) is 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CCOc1ccc(CCC(=O)N2CCC(CC(=O)NC(Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1F.
What is the InChIKey of 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ILNDNNQLYKKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O6/c1-2-42-31-14-10-24(20-29(31)35)11-15-33(39)37-18-16-26(17-19-37)22-32(38)36-30(34(40)41)21-25-8-12-28(13-9-25)43-23-27-6-4-3-5-7-27/h3-10,12-14,20,26,30H,2,11,15-19,21-23H2,1H3,(H,36,38)(H,40,41).
What are the key properties of 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 590.69 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 175075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).